N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-(2-methoxyacetyl)piperidine-4-carboxamide

• ChemBase编号: 658474
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(C(=O)COC)CCC(C(=O)NCC(c2ccc(cc2)C)N(C)C)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)NCC(c1ccc(cc1)C)N(C)C
• InChI: InChI=1S/C20H31N3O3/c1-15-5-7-16(8-6-15)18(22(2)3)13-21-20(25)17-9-11-23(12-10-17)19(24)14-26-4/h5-8,17-18H,9-14H2,1-4H3,(H,21,25)
• InChIKey: CSZWQVMIXBVMBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-(2-methoxyacetyl)piperidine-4-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-(2-methoxyacetyl)piperidine-4-carboxamide
• 别名: N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-(methoxyacetyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.8691635
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6799
• LogD (pH = 7.4): 0.09112574
• Log P: 1.0490924
• 摩尔折射率: 103.1566 cm^3
• 极化性: 39.937607 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.02
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7