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

• ChemBase编号: 836006
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C(=O)(C(c1c(C)cccc1)N(C)C)NC1CCN(C(=O)CC(C)C)CC1
• Canonical SMILES: CC(CC(=O)N1CCC(CC1)NC(=O)C(c1ccccc1C)N(C)C)C
• InChI: InChI=1S/C21H33N3O2/c1-15(2)14-19(25)24-12-10-17(11-13-24)22-21(26)20(23(4)5)18-9-7-6-8-16(18)3/h6-9,15,17,20H,10-14H2,1-5H3,(H,22,26)
• InChIKey: XLGXBGRVCAYNBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.622039
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.32168195
• LogD (pH = 7.4): 1.9174907
• Log P: 2.220561
• 摩尔折射率: 105.6895 cm^3
• 极化性: 41.086136 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