1-cyclohexyl-N-methyl-4-oxo-5-(4-phenylpiperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 655670
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC)C(=O)N1CCC(CC1)c1ccccc1
• Canonical SMILES: CNC(=O)c1cn(cc(c1=O)C(=O)N1CCC(CC1)c1ccccc1)C1CCCCC1
• InChI: InChI=1S/C25H31N3O3/c1-26-24(30)21-16-28(20-10-6-3-7-11-20)17-22(23(21)29)25(31)27-14-12-19(13-15-27)18-8-4-2-5-9-18/h2,4-5,8-9,16-17,19-20H,3,6-7,10-15H2,1H3,(H,26,30)
• InChIKey: QTOCPUQCBNTTND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-methyl-4-oxo-5-(4-phenylpiperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-methyl-4-oxo-5-(4-phenylpiperidine-1-carbonyl)pyridine-3-carboxamide
• 别名: 1-cyclohexyl-N-methyl-4-oxo-5-[(4-phenyl-1-piperidinyl)carbonyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.464828
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9588878
• LogD (pH = 7.4): 2.9588885
• Log P: 2.9588885
• 摩尔折射率: 121.194 cm^3
• 极化性: 46.2744 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.65
• LOG S: -6.71
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 4