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

• ChemBase编号: 465926
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)NCC)C(=O)N1CCC(CC1)c1ccccc1
• Canonical SMILES: CCC(n1cc(C(=O)N2CCC(CC2)c2ccccc2)c(=O)c(c1)C(=O)NCC)C
• InChI: InChI=1S/C24H31N3O3/c1-4-17(3)27-15-20(23(29)25-5-2)22(28)21(16-27)24(30)26-13-11-19(12-14-26)18-9-7-6-8-10-18/h6-10,15-17,19H,4-5,11-14H2,1-3H3,(H,25,29)
• InChIKey: LZDHDGXMSUITPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(butan-2-yl)-N-ethyl-4-oxo-5-(4-phenylpiperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-ethyl-4-oxo-5-(4-phenylpiperidine-1-carbonyl)-1-(sec-butyl)pyridine-3-carboxamide
• 别名: 1-sec-butyl-N-ethyl-4-oxo-5-[(4-phenyl-1-piperidinyl)carbonyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.405053
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8123305
• LogD (pH = 7.4): 2.8123312
• Log P: 2.8123312
• 摩尔折射率: 118.6198 cm^3
• 极化性: 45.16087 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.52
• LOG S: -6.25
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 4