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

• ChemBase ID: 631310
• Molecular Formular: C28H31N3O3
• Molecular Mass: 457.56404
• Monoisotopic Mass: 457.23654187
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCc1ccccc1)C(=O)N1CC(c2ccccc2)CCC1
• Canonical SMILES: CC(n1cc(C(=O)N2CCCC(C2)c2ccccc2)c(=O)c(c1)C(=O)NCc1ccccc1)C
• InChI: InChI=1S/C28H31N3O3/c1-20(2)31-18-24(27(33)29-16-21-10-5-3-6-11-21)26(32)25(19-31)28(34)30-15-9-14-23(17-30)22-12-7-4-8-13-22/h3-8,10-13,18-20,23H,9,14-17H2,1-2H3,(H,29,33)
• InChIKey: MIOOIFHVFNBBCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1328745
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7354271
• LogD (pH = 7.4): 3.7354279
• Log P: 3.7354279
• Molar Refractivity: 133.8828 cm^3
• Polarizability: 51.07145 Å^3
• Polar Surface Area: 69.72 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: 2.58
• LOG S: -7.56
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 5