4-(azepan-1-yl)-N-[2-(2-methoxyphenyl)ethyl]pyridine-2-carboxamide

• ChemBase ID: 434814
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: N1(c2cc(C(=O)NCCc3c(OC)cccc3)ncc2)CCCCCC1
• Canonical SMILES: COc1ccccc1CCNC(=O)c1nccc(c1)N1CCCCCC1
• InChI: InChI=1S/C21H27N3O2/c1-26-20-9-5-4-8-17(20)10-12-23-21(25)19-16-18(11-13-22-19)24-14-6-2-3-7-15-24/h4-5,8-9,11,13,16H,2-3,6-7,10,12,14-15H2,1H3,(H,23,25)
• InChIKey: CLYOQJWSLAMJCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(azepan-1-yl)-N-[2-(2-methoxyphenyl)ethyl]pyridine-2-carboxamide
• IUPAC Traditional name: 4-(azepan-1-yl)-N-[2-(2-methoxyphenyl)ethyl]pyridine-2-carboxamide
• Synonyms: 4-(1-azepanyl)-N-[2-(2-methoxyphenyl)ethyl]-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.582254
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4087985
• LogD (pH = 7.4): 3.4732876
• Log P: 3.474182
• Molar Refractivity: 104.5066 cm^3
• Polarizability: 39.516735 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.72
• LOG S: -3.25
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6