N-butyl-1-cyclohexyl-4-oxo-5-(4-phenylpiperazine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 390776
• Molecular Formular: C27H36N4O3
• Molecular Mass: 464.59974
• Monoisotopic Mass: 464.27874103
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCCCC)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCCCNC(=O)c1cn(cc(c1=O)C(=O)N1CCN(CC1)c1ccccc1)C1CCCCC1
• InChI: InChI=1S/C27H36N4O3/c1-2-3-14-28-26(33)23-19-31(22-12-8-5-9-13-22)20-24(25(23)32)27(34)30-17-15-29(16-18-30)21-10-6-4-7-11-21/h4,6-7,10-11,19-20,22H,2-3,5,8-9,12-18H2,1H3,(H,28,33)
• InChIKey: MQIHGAXWJLSYPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.404545
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7462063
• LogD (pH = 7.4): 3.749792
• Log P: 3.749838
• Molar Refractivity: 134.8306 cm^3
• Polarizability: 51.10018 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.98
• LOG S: -7.28
• Polar Surface Area: 74.65 Å^2
• Rotatable Bonds: 5