N-cycloheptyl-1-cyclopropyl-5-[3-(diethylcarbamoyl)piperidine-1-carbonyl]-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 319046
• Molecular Formular: C27H40N4O4
• Molecular Mass: 484.6309
• Monoisotopic Mass: 484.30495578
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NC1CCCCCC1)C(=O)N1CC(C(=O)N(CC)CC)CCC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C(=O)c1cn(cc(c1=O)C(=O)NC1CCCCCC1)C1CC1)CC
• InChI: InChI=1S/C27H40N4O4/c1-3-29(4-2)26(34)19-10-9-15-30(16-19)27(35)23-18-31(21-13-14-21)17-22(24(23)32)25(33)28-20-11-7-5-6-8-12-20/h17-21H,3-16H2,1-2H3,(H,28,33)
• InChIKey: DIPTWMLRLCHLLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cycloheptyl-1-cyclopropyl-5-[3-(diethylcarbamoyl)piperidine-1-carbonyl]-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-cycloheptyl-1-cyclopropyl-5-[3-(diethylcarbamoyl)piperidine-1-carbonyl]-4-oxopyridine-3-carboxamide
• Synonyms: N-cycloheptyl-1-cyclopropyl-5-({3-[(diethylamino)carbonyl]-1-piperidinyl}carbonyl)-4-oxo-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1304035
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1808748
• LogD (pH = 7.4): 2.180876
• Log P: 2.180876
• Molar Refractivity: 135.5613 cm^3
• Polarizability: 51.916374 Å^3
• Polar Surface Area: 90.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.47
• LOG S: -5.46
• Polar Surface Area: 91.72 Å^2
• Rotatable Bonds: 5