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

• ChemBase ID: 491135
• Molecular Formular: C26H30N4O4
• Molecular Mass: 462.5408
• Monoisotopic Mass: 462.22670546
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NC1CCCCC1)C(=O)N1CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1)C(=O)c1cn(cc(c1=O)C(=O)NC1CCCCC1)C1CC1
• InChI: InChI=1S/C26H30N4O4/c31-23-17-28(13-14-30(23)20-9-5-2-6-10-20)26(34)22-16-29(19-11-12-19)15-21(24(22)32)25(33)27-18-7-3-1-4-8-18/h2,5-6,9-10,15-16,18-19H,1,3-4,7-8,11-14,17H2,(H,27,33)
• InChIKey: LNDIORGIUHZRGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2146
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7580895
• LogD (pH = 7.4): 1.75809
• Log P: 1.7580901
• Molar Refractivity: 127.1284 cm^3
• Polarizability: 48.608913 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: 1.89
• LOG S: -5.74
• Polar Surface Area: 91.72 Å^2
• Rotatable Bonds: 5