2-(2H-1,3-benzodioxol-5-yl)-2-(dimethylamino)-1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 770020
• 分子式: C17H24N2O5
• 平均质量: 336.38286
• 单一同位素质量: 336.16852188
• SMILES: C(=O)(N1CCC(CC1)(O)CO)C(c1cc2c(OCO2)cc1)N(C)C
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)C(c1ccc2c(c1)OCO2)N(C)C
• InChI: InChI=1S/C17H24N2O5/c1-18(2)15(12-3-4-13-14(9-12)24-11-23-13)16(21)19-7-5-17(22,10-20)6-8-19/h3-4,9,15,20,22H,5-8,10-11H2,1-2H3
• InChIKey: YQMVHWNTLWBAGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-2-(dimethylamino)-1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-2-(dimethylamino)-1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone
• 别名: 1-[1,3-benzodioxol-5-yl(dimethylamino)acetyl]-4-(hydroxymethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.806466
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0508072
• LogD (pH = 7.4): -0.7144879
• Log P: -0.58004856
• 摩尔折射率: 87.7193 cm^3
• 极化性: 34.49675 Å^3
• 极化表面积: 82.47 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: 6
• 质子供体: 2
• Log P: 0.5
• LOG S: -2.08
• 极化表面积: 82.47 Å^2
• 可自由旋转的化学键: 4