N-cycloheptyl-1-cyclopropyl-4-oxo-5-(3-oxo-4-phenylpiperazine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 542311
• Molecular Formular: C27H32N4O4
• Molecular Mass: 476.56738
• Monoisotopic Mass: 476.24235552
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NC1CCCCCC1)C(=O)N1CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1)C(=O)c1cn(cc(c1=O)C(=O)NC1CCCCCC1)C1CC1
• InChI: InChI=1S/C27H32N4O4/c32-24-18-29(14-15-31(24)21-10-6-3-7-11-21)27(35)23-17-30(20-12-13-20)16-22(25(23)33)26(34)28-19-8-4-1-2-5-9-19/h3,6-7,10-11,16-17,19-20H,1-2,4-5,8-9,12-15,18H2,(H,28,34)
• InChIKey: JGSQVJPPXQCLIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cycloheptyl-1-cyclopropyl-4-oxo-5-(3-oxo-4-phenylpiperazine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-cycloheptyl-1-cyclopropyl-4-oxo-5-(3-oxo-4-phenylpiperazine-1-carbonyl)pyridine-3-carboxamide
• Synonyms: N-cycloheptyl-1-cyclopropyl-4-oxo-5-[(3-oxo-4-phenyl-1-piperazinyl)carbonyl]-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.221265
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2026582
• LogD (pH = 7.4): 2.2026587
• Log P: 2.202659
• Molar Refractivity: 131.7294 cm^3
• Polarizability: 50.445927 Å^3
• Polar Surface Area: 90.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.45
• LOG S: -6.06
• Polar Surface Area: 91.72 Å^2
• Rotatable Bonds: 5