5-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-N-methyl-4-oxo-1-(2-phenylethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 420921
• Molecular Formular: C28H32N4O3
• Molecular Mass: 472.57868
• Monoisotopic Mass: 472.2474409
• SMILES: c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)NC)C(=O)N1CCN(c2c(cc(cc2)C)C)CC1
• Canonical SMILES: CNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)N1CCN(CC1)c1ccc(cc1C)C
• InChI: InChI=1S/C28H32N4O3/c1-20-9-10-25(21(2)17-20)31-13-15-32(16-14-31)28(35)24-19-30(12-11-22-7-5-4-6-8-22)18-23(26(24)33)27(34)29-3/h4-10,17-19H,11-16H2,1-3H3,(H,29,34)
• InChIKey: ZSPPPEVDPWZVOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-N-methyl-4-oxo-1-(2-phenylethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-N-methyl-4-oxo-1-(2-phenylethyl)pyridine-3-carboxamide
• Synonyms: 5-{[4-(2,4-dimethylphenyl)-1-piperazinyl]carbonyl}-N-methyl-4-oxo-1-(2-phenylethyl)-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.381864
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6516168
• LogD (pH = 7.4): 3.6664531
• Log P: 3.6666455
• Molar Refractivity: 139.3928 cm^3
• Polarizability: 51.981636 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: 1.46
• LOG S: -7.49
• Polar Surface Area: 74.65 Å^2
• Rotatable Bonds: 6