4-{2-[benzyl(methyl)carbamoyl]ethyl}-N-(3,4-dimethylphenyl)piperidine-1-carboxamide

• ChemBase编号: 552910
• 分子式: C25H33N3O2
• 平均质量: 407.54842
• 单一同位素质量: 407.25727731
• SMILES: C(=O)(N1CCC(CCC(=O)N(Cc2ccccc2)C)CC1)Nc1cc(c(cc1)C)C
• Canonical SMILES: CN(C(=O)CCC1CCN(CC1)C(=O)Nc1ccc(c(c1)C)C)Cc1ccccc1
• InChI: InChI=1S/C25H33N3O2/c1-19-9-11-23(17-20(19)2)26-25(30)28-15-13-21(14-16-28)10-12-24(29)27(3)18-22-7-5-4-6-8-22/h4-9,11,17,21H,10,12-16,18H2,1-3H3,(H,26,30)
• InChIKey: ZWCHQOSLDOCVFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[benzyl(methyl)carbamoyl]ethyl}-N-(3,4-dimethylphenyl)piperidine-1-carboxamide
• IUPAC传统名: 4-{2-[benzyl(methyl)carbamoyl]ethyl}-N-(3,4-dimethylphenyl)piperidine-1-carboxamide
• 别名: 4-{3-[benzyl(methyl)amino]-3-oxopropyl}-N-(3,4-dimethylphenyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.804198
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.422769
• LogD (pH = 7.4): 4.4227686
• Log P: 4.422769
• 摩尔折射率: 123.2597 cm^3
• 极化性: 46.522408 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 3.59
• LOG S: -6.67
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6