1-[2-(dimethylamino)ethyl]-N-[2-(4-methylphenyl)propan-2-yl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 641143
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C(=O)CCC(C(=O)NC(c2ccc(cc2)C)(C)C)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CCC1=O)C(=O)NC(c1ccc(cc1)C)(C)C)C
• InChI: InChI=1S/C20H31N3O2/c1-15-6-9-17(10-7-15)20(2,3)21-19(25)16-8-11-18(24)23(14-16)13-12-22(4)5/h6-7,9-10,16H,8,11-14H2,1-5H3,(H,21,25)
• InChIKey: VMFYODFZIOHFJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-N-[2-(4-methylphenyl)propan-2-yl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-N-[2-(4-methylphenyl)propan-2-yl]-6-oxopiperidine-3-carboxamide
• 别名: 1-[2-(dimethylamino)ethyl]-N-[1-methyl-1-(4-methylphenyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.536538
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0169642
• LogD (pH = 7.4): 0.7383498
• Log P: 1.8377116
• 摩尔折射率: 101.2903 cm^3
• 极化性: 39.243885 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: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -2.37
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5