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

• ChemBase编号: 385226
• 分子式: C27H29N3O3
• 平均质量: 443.53746
• 单一同位素质量: 443.2208918
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCC)C(=O)N1CCC(CC1)c1ccccc1
• Canonical SMILES: CCNC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)N1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C27H29N3O3/c1-2-28-26(32)23-18-29(17-20-9-5-3-6-10-20)19-24(25(23)31)27(33)30-15-13-22(14-16-30)21-11-7-4-8-12-21/h3-12,18-19,22H,2,13-17H2,1H3,(H,28,32)
• InChIKey: IUFOXTNYYUQUJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.315194
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2408984
• LogD (pH = 7.4): 3.240899
• Log P: 3.240899
• 摩尔折射率: 129.541 cm^3
• 极化性: 49.228874 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: 1.72
• LOG S: -7.05
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5