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

• ChemBase编号: 511692
• 分子式: C29H33N3O3
• 平均质量: 471.59062
• 单一同位素质量: 471.25219193
• SMILES: c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)NCC)C(=O)N1CCC(Cc2ccccc2)CC1
• Canonical SMILES: CCNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)N1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C29H33N3O3/c1-2-30-28(34)25-20-31(16-13-22-9-5-3-6-10-22)21-26(27(25)33)29(35)32-17-14-24(15-18-32)19-23-11-7-4-8-12-23/h3-12,20-21,24H,2,13-19H2,1H3,(H,30,34)
• InChIKey: LQMGFWMAVIOGRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.332091
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9741282
• LogD (pH = 7.4): 3.974129
• Log P: 3.974129
• 摩尔折射率: 138.897 cm^3
• 极化性: 52.76371 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.78
• LOG S: -7.48
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 7