3-{[(2H-1,3-benzodioxol-5-ylmethyl)amino]methyl}-1-(2,2-dimethylpropyl)-3-hydroxypiperidin-2-one

• ChemBase编号: 844176
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: C1(=O)N(CC(C)(C)C)CCCC1(O)CNCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1ccc2c(c1)OCO2)CC(C)(C)C
• InChI: InChI=1S/C19H28N2O4/c1-18(2,3)12-21-8-4-7-19(23,17(21)22)11-20-10-14-5-6-15-16(9-14)25-13-24-15/h5-6,9,20,23H,4,7-8,10-13H2,1-3H3
• InChIKey: UZAFRUBBTYGROY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2H-1,3-benzodioxol-5-ylmethyl)amino]methyl}-1-(2,2-dimethylpropyl)-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-{[(2H-1,3-benzodioxol-5-ylmethyl)amino]methyl}-1-(2,2-dimethylpropyl)-3-hydroxypiperidin-2-one
• 别名: 3-{[(1,3-benzodioxol-5-ylmethyl)amino]methyl}-1-(2,2-dimethylpropyl)-3-hydroxypiperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.451728
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.89290136
• LogD (pH = 7.4): 0.7858356
• Log P: 1.8991346
• 摩尔折射率: 94.4587 cm^3
• 极化性: 37.5228 Å^3
• 极化表面积: 71.03 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: 5
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.66
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 6