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

• ChemBase编号: 562058
• 分子式: C28H31N3O3
• 平均质量: 457.56404
• 单一同位素质量: 457.23654187
• SMILES: c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)NCC)C(=O)N1CCC(CC1)c1ccccc1
• Canonical SMILES: CCNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)N1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C28H31N3O3/c1-2-29-27(33)24-19-30(16-13-21-9-5-3-6-10-21)20-25(26(24)32)28(34)31-17-14-23(15-18-31)22-11-7-4-8-12-22/h3-12,19-20,23H,2,13-18H2,1H3,(H,29,33)
• InChIKey: IXYSQINEHHBLRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.351428
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5295596
• LogD (pH = 7.4): 3.52956
• Log P: 3.5295603
• 摩尔折射率: 134.296 cm^3
• 极化性: 50.996803 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -7.5
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 6