3-[5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxopiperidin-1-yl]-N,N-dimethylpropanamide

• ChemBase编号: 573992
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)CCC(=O)N(C)C
• Canonical SMILES: O=C(N(C)C)CCN1CC(C)(CCC1=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H26N2O4/c1-19(11-14-4-5-15-16(10-14)25-13-24-15)8-6-18(23)21(12-19)9-7-17(22)20(2)3/h4-5,10H,6-9,11-13H2,1-3H3
• InChIKey: HSPBYFWAPPVQHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxopiperidin-1-yl]-N,N-dimethylpropanamide
• IUPAC传统名: 3-[5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxopiperidin-1-yl]-N,N-dimethylpropanamide
• 别名: 3-[5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxopiperidin-1-yl]-N,N-dimethylpropanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3886206
• LogD (pH = 7.4): 1.3886207
• Log P: 1.3886207
• 摩尔折射率: 93.4878 cm^3
• 极化性: 36.59811 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.6
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5