2-(dimethylamino)-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-2-(2-methylphenyl)ethan-1-one

• ChemBase编号: 590857
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C(=O)(N1CCC(N2CCC(CC2)O)CC1)C(c1c(C)cccc1)N(C)C
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)C(c1ccccc1C)N(C)C
• InChI: InChI=1S/C21H33N3O2/c1-16-6-4-5-7-19(16)20(22(2)3)21(26)24-12-8-17(9-13-24)23-14-10-18(25)11-15-23/h4-7,17-18,20,25H,8-15H2,1-3H3
• InChIKey: QHHWBJNGTNJMQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-2-(2-methylphenyl)ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-2-(2-methylphenyl)ethanone
• 别名: 1'-[(dimethylamino)(2-methylphenyl)acetyl]-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.074169
• LogD (pH = 7.4): -0.8977203
• Log P: 1.1032788
• 摩尔折射率: 106.2628 cm^3
• 极化性: 41.297016 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.51
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4