N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}azepane-4-carboxamide

• ChemBase ID: 596206
• Molecular Formular: C20H32N4O
• Molecular Mass: 344.49428
• Monoisotopic Mass: 344.25761166
• SMILES: c1(N2CCCCCCC2)c(CNC(=O)C2CCNCCC2)cccn1
• Canonical SMILES: O=C(C1CCNCCC1)NCc1cccnc1N1CCCCCCC1
• InChI: InChI=1S/C20H32N4O/c25-20(17-8-6-11-21-13-10-17)23-16-18-9-7-12-22-19(18)24-14-4-2-1-3-5-15-24/h7,9,12,17,21H,1-6,8,10-11,13-16H2,(H,23,25)
• InChIKey: YOMIAHYNSADQRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}azepane-4-carboxamide
• IUPAC Traditional name: N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}azepane-4-carboxamide
• Synonyms: N-[(2-azocan-1-ylpyridin-3-yl)methyl]azepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.707498
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2416196
• LogD (pH = 7.4): -0.18091159
• Log P: 2.6903398
• Molar Refractivity: 102.937 cm^3
• Polarizability: 39.46762 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.35
• LOG S: -3.72
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 4