2-oxo-6-[(4-phenylazepan-1-yl)methyl]-N-(quinolin-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 346092
• Molecular Formular: C29H30N4O2
• Molecular Mass: 466.5741
• Monoisotopic Mass: 466.23687622
• SMILES: c1(c(=O)[nH]c(cc1)CN1CCC(c2ccccc2)CCC1)C(=O)NCc1cc2c(nc1)cccc2
• Canonical SMILES: O=C(c1ccc([nH]c1=O)CN1CCCC(CC1)c1ccccc1)NCc1cnc2c(c1)cccc2
• InChI: InChI=1S/C29H30N4O2/c34-28(31-19-21-17-24-9-4-5-11-27(24)30-18-21)26-13-12-25(32-29(26)35)20-33-15-6-10-23(14-16-33)22-7-2-1-3-8-22/h1-5,7-9,11-13,17-18,23H,6,10,14-16,19-20H2,(H,31,34)(H,32,35)
• InChIKey: WZPWABAXAULNMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-6-[(4-phenylazepan-1-yl)methyl]-N-(quinolin-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 2-oxo-6-[(4-phenylazepan-1-yl)methyl]-N-(quinolin-3-ylmethyl)-1H-pyridine-3-carboxamide
• Synonyms: 2-oxo-6-[(4-phenyl-1-azepanyl)methyl]-N-(3-quinolinylmethyl)-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -6.7
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2
• Log P: 3.58

JChem

• Molar Refractivity: 139.8486 cm^3
• Polarizability: 54.282913 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 10.193396
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.530296
• LogD (pH = 7.4): 2.2852101
• Log P: 3.3107476