N-benzyl-4-oxo-5-(4-phenylpiperazine-1-carbonyl)-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 466189
• Molecular Formular: C27H30N4O3
• Molecular Mass: 458.5521
• Monoisotopic Mass: 458.23179084
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCc1ccccc1)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CC(n1cc(C(=O)N2CCN(CC2)c2ccccc2)c(=O)c(c1)C(=O)NCc1ccccc1)C
• InChI: InChI=1S/C27H30N4O3/c1-20(2)31-18-23(26(33)28-17-21-9-5-3-6-10-21)25(32)24(19-31)27(34)30-15-13-29(14-16-30)22-11-7-4-8-12-22/h3-12,18-20H,13-17H2,1-2H3,(H,28,33)
• InChIKey: HDPGQZJYLKYXNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-4-oxo-5-(4-phenylpiperazine-1-carbonyl)-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-benzyl-1-isopropyl-4-oxo-5-(4-phenylpiperazine-1-carbonyl)pyridine-3-carboxamide
• Synonyms: N-benzyl-1-isopropyl-4-oxo-5-[(4-phenyl-1-piperazinyl)carbonyl]-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.122521
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.120893
• LogD (pH = 7.4): 3.1244788
• Log P: 3.1245246
• Molar Refractivity: 133.7228 cm^3
• Polarizability: 50.369778 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.17
• LOG S: -6.68
• Polar Surface Area: 74.65 Å^2
• Rotatable Bonds: 5