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

• ChemBase编号: 715217
• 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)Cc1ccccc1)C(=O)NCC)C(=O)N1CCC(Cc2ccccc2)CC1
• Canonical SMILES: CCNC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)N1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C28H31N3O3/c1-2-29-27(33)24-19-30(18-23-11-7-4-8-12-23)20-25(26(24)32)28(34)31-15-13-22(14-16-31)17-21-9-5-3-6-10-21/h3-12,19-20,22H,2,13-18H2,1H3,(H,29,33)
• InChIKey: QIWOBJKTEGYRLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.29523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.685467
• LogD (pH = 7.4): 3.6854677
• Log P: 3.6854677
• 摩尔折射率: 134.142 cm^3
• 极化性: 50.995693 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: -7.03
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 6