1-[5-(4-phenylazepane-1-carbonyl)pyridin-2-yl]piperidine-4-carboxamide

• ChemBase ID: 749845
• Molecular Formular: C24H30N4O2
• Molecular Mass: 406.5206
• Monoisotopic Mass: 406.23687622
• SMILES: C(=O)(N1CCC(c2ccccc2)CCC1)c1cnc(N2CCC(C(=O)N)CC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N1CCC(CC1)C(=O)N)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C24H30N4O2/c25-23(29)20-11-14-27(15-12-20)22-9-8-21(17-26-22)24(30)28-13-4-7-19(10-16-28)18-5-2-1-3-6-18/h1-3,5-6,8-9,17,19-20H,4,7,10-16H2,(H2,25,29)
• InChIKey: IRDRMBBHBRIPLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(4-phenylazepane-1-carbonyl)pyridin-2-yl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[5-(4-phenylazepane-1-carbonyl)pyridin-2-yl]piperidine-4-carboxamide
• Synonyms: 1-{5-[(4-phenyl-1-azepanyl)carbonyl]-2-pyridinyl}-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.771797
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6506317
• LogD (pH = 7.4): 2.7367675
• Log P: 2.737993
• Molar Refractivity: 119.1057 cm^3
• Polarizability: 44.844517 Å^3
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.14
• LOG S: -4.91
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 4