2-(dimethylamino)-N-[1-(3-methylbutanoyl)piperidin-4-yl]-2-(4-methylphenyl)acetamide

• ChemBase编号: 558020
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C(=O)(NC1CCN(C(=O)CC(C)C)CC1)C(c1ccc(cc1)C)N(C)C
• Canonical SMILES: CC(CC(=O)N1CCC(CC1)NC(=O)C(c1ccc(cc1)C)N(C)C)C
• InChI: InChI=1S/C21H33N3O2/c1-15(2)14-19(25)24-12-10-18(11-13-24)22-21(26)20(23(4)5)17-8-6-16(3)7-9-17/h6-9,15,18,20H,10-14H2,1-5H3,(H,22,26)
• InChIKey: ISTOKDHUXMYABL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[1-(3-methylbutanoyl)piperidin-4-yl]-2-(4-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[1-(3-methylbutanoyl)piperidin-4-yl]-2-(4-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-[1-(3-methylbutanoyl)-4-piperidinyl]-2-(4-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.619627
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.34520257
• LogD (pH = 7.4): 1.9295806
• Log P: 2.220561
• 摩尔折射率: 105.6895 cm^3
• 极化性: 41.085793 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: 2.87
• LOG S: -4.27
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6