1-(3-Pyridyl)-1,4-diazepane - CAS 223796-20-1

Catalog:	BB017571
Product Name:	1-(3-Pyridyl)-1,4-diazepane
CAS:	223796-20-1
Synonyms:	1-(3-pyridinyl)-1,4-diazepane; 1-pyridin-3-yl-1,4-diazepane

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Computed Properties

IUPAC Name:	1-pyridin-3-yl-1,4-diazepane
Description:	1-(3-Pyridyl)-1,4-diazepane (CAS# 223796-20-1 ) is a useful research chemical.
Molecular Weight:	177.25
Molecular Formula:	C10H15N3
Canonical SMILES:	C1CNCCN(C1)C2=CN=CC=C2
InChI:	InChI=1S/C10H15N3/c1-3-10(9-12-4-1)13-7-2-5-11-6-8-13/h1,3-4,9,11H,2,5-8H2
InChI Key:	JBOVXXZNZSULJJ-UHFFFAOYSA-N
Boiling Point:	324.5 °C at 760 mmHg
Density:	1.05 g/cm³
MDL:	MFCD06409205
LogP:	1.27510

Publication Number	Title	Priority Date
WO-2019131902-A1	Therapeutic agent for stress urinary incontinence and fecal incontinence	20171227
JP-WO2019131902-A1	Remedies for stress urinary incontinence and fecal incontinence	20171227
US-10336729-B2	4-cyano-benzyl carbamimidoylcarbamate derivatives and their use as AOC3 inhibitors	20160303
US-2019077790-A1	4-cyano-benzyl carbamimidoylcarbamate derivatives and their use as aoc3 inhibitors	20160303
TW-201605856-A	5-HT2c receptor agonists	20131101

PMID	Publication Date	Title	Journal
22170047	20120203	Intersubunit bridge formation governs agonist efficacy at nicotinic acetylcholine α4β2 receptors: unique role of halogen bonding revealed	The Journal of biological chemistry
19301898	20090423	Complementary three-dimensional quantitative structure-activity relationship modeling of binding affinity and functional potency: a study on alpha4beta2 nicotinic ligands	Journal of medicinal chemistry
16722635	20060601	New ligands with affinity for the alpha4beta2 subtype of nicotinic acetylcholine receptors. Synthesis, receptor binding, and 3D-QSAR modeling	Journal of medicinal chemistry

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Complexity:	149
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	177.126597491
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	177.126597491
Rotatable Bond Count:	1
Topological Polar Surface Area:	28.2
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.7