1-{4-[(6-chloropyridin-3-yl)methyl]azepan-1-yl}ethan-1-one

• ChemBase ID: 62100
• Molecular Formular: C14H19ClN2O
• Molecular Mass: 266.76646
• Monoisotopic Mass: 266.11859092
• SMILES: N1(C(=O)C)CCC(Cc2cnc(Cl)cc2)CCC1
• Canonical SMILES: Clc1ccc(cn1)CC1CCCN(CC1)C(=O)C
• InChI: InChI=1S/C14H19ClN2O/c1-11(18)17-7-2-3-12(6-8-17)9-13-4-5-14(15)16-10-13/h4-5,10,12H,2-3,6-9H2,1H3
• InChIKey: VKSQMHRSCDXEJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(6-chloropyridin-3-yl)methyl]azepan-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(6-chloropyridin-3-yl)methyl]azepan-1-yl}ethanone
• Synonyms: 1-[4-(6-Chloro-pyridin-3-ylmethyl)-azepan-1-yl]-ethanone

Database IDs

• MDL Number: MFCD19691623
• PubChem SID: 162027839
• PubChem CID: 66510053

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1838984
• LogD (pH = 7.4): 2.1839392
• Log P: 2.1839397
• Molar Refractivity: 73.9561 cm^3
• Polarizability: 28.33659 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false