N-cycloheptyl-1-cyclopropyl-5-[4-(2-methylphenyl)piperazine-1-carbonyl]-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 624618
• Molecular Formular: C28H36N4O3
• Molecular Mass: 476.61044
• Monoisotopic Mass: 476.27874103
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NC1CCCCCC1)C(=O)N1CCN(c2c(C)cccc2)CC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC1CCCCCC1)C1CC1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C28H36N4O3/c1-20-8-6-7-11-25(20)30-14-16-31(17-15-30)28(35)24-19-32(22-12-13-22)18-23(26(24)33)27(34)29-21-9-4-2-3-5-10-21/h6-8,11,18-19,21-22H,2-5,9-10,12-17H2,1H3,(H,29,34)
• InChIKey: BNQYMNCVGOSOQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cycloheptyl-1-cyclopropyl-5-[4-(2-methylphenyl)piperazine-1-carbonyl]-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-cycloheptyl-1-cyclopropyl-5-[4-(2-methylphenyl)piperazine-1-carbonyl]-4-oxopyridine-3-carboxamide
• Synonyms: N-cycloheptyl-1-cyclopropyl-5-{[4-(2-methylphenyl)-1-piperazinyl]carbonyl}-4-oxo-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.210384
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.8437839
• LogD (pH = 7.4): 3.8494213
• Log P: 3.8494937
• Molar Refractivity: 137.8104 cm^3
• Polarizability: 52.137196 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.8
• LOG S: -7.38
• Polar Surface Area: 74.65 Å^2
• Rotatable Bonds: 5