5-(4-benzylpiperidine-1-carbonyl)-N-methyl-N-(2-methylpropyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 723773
• 分子式: C27H37N3O3
• 平均质量: 451.60098
• 单一同位素质量: 451.28349206
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)N(CC(C)C)C)C(=O)N1CCC(Cc2ccccc2)CC1
• Canonical SMILES: CC(n1cc(C(=O)N2CCC(CC2)Cc2ccccc2)c(=O)c(c1)C(=O)N(CC(C)C)C)C
• InChI: InChI=1S/C27H37N3O3/c1-19(2)16-28(5)26(32)23-17-30(20(3)4)18-24(25(23)31)27(33)29-13-11-22(12-14-29)15-21-9-7-6-8-10-21/h6-10,17-20,22H,11-16H2,1-5H3
• InChIKey: RIMPVVBFGIZHMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-benzylpiperidine-1-carbonyl)-N-methyl-N-(2-methylpropyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(4-benzylpiperidine-1-carbonyl)-1-isopropyl-N-methyl-N-(2-methylpropyl)-4-oxopyridine-3-carboxamide
• 别名: 5-[(4-benzyl-1-piperidinyl)carbonyl]-N-isobutyl-1-isopropyl-N-methyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 3.8455477
• LogD (pH = 7.4): 3.8455489
• Log P: 3.8455489
• 摩尔折射率: 132.5891 cm^3
• 极化性: 50.610153 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4

Provided by Chembridge

• 质子供体: 0
• Log P: 1.37
• LOG S: -5.92
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3