5-(4-benzylpiperidine-1-carbonyl)-1-(cyclohexylmethyl)-N,N-dimethyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 856937
• 分子式: C28H37N3O3
• 平均质量: 463.61168
• 单一同位素质量: 463.28349206
• SMILES: c1(c(=O)c(C(=O)N(C)C)cn(c1)CC1CCCCC1)C(=O)N1CCC(Cc2ccccc2)CC1
• Canonical SMILES: CN(C(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)N1CCC(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C28H37N3O3/c1-29(2)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/h3,5-6,9-10,19-20,22-23H,4,7-8,11-18H2,1-2H3
• InChIKey: DJRVNISDXKYSBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.942145
• LogD (pH = 7.4): 3.9421458
• Log P: 3.9421458
• 摩尔折射率: 135.4225 cm^3
• 极化性: 51.723045 Å^3
• 极化表面积: 60.93 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: 0
• Log P: 1.73
• LOG S: -6.34
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 6