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

• ChemBase编号: 464966
• 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)CC(C)C)C(=O)NCC)C(=O)N1CCC(CC1)c1ccccc1
• Canonical SMILES: CCNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)N1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C24H31N3O3/c1-4-25-23(29)20-15-26(14-17(2)3)16-21(22(20)28)24(30)27-12-10-19(11-13-27)18-8-6-5-7-9-18/h5-9,15-17,19H,4,10-14H2,1-3H3,(H,25,29)
• InChIKey: RACJGRGYIMAHQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.405154
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7607284
• LogD (pH = 7.4): 2.760729
• Log P: 2.760729
• 摩尔折射率: 118.6726 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: 1.61
• LOG S: -6.18
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 4