N-ethyl-1-(2-methylpropyl)-4-oxo-5-(3-phenylpiperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 771312
• Molecular Formular: C24H31N3O3
• Molecular Mass: 409.52124
• Monoisotopic Mass: 409.23654187
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCC)C(=O)N1CC(c2ccccc2)CCC1
• Canonical SMILES: CCNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)N1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C24H31N3O3/c1-4-25-23(29)20-15-26(13-17(2)3)16-21(22(20)28)24(30)27-12-8-11-19(14-27)18-9-6-5-7-10-18/h5-7,9-10,15-17,19H,4,8,11-14H2,1-3H3,(H,25,29)
• InChIKey: DDHLGVCADKVCAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.354583
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8386822
• LogD (pH = 7.4): 2.838683
• Log P: 2.838683
• Molar Refractivity: 118.5956 cm^3
• Polarizability: 45.1607 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: 1.76
• LOG S: -6.2
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 4