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

• ChemBase编号: 612351
• 分子式: C19H25NO5
• 平均质量: 347.4055
• 单一同位素质量: 347.17327291
• SMILES: N1(C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)CC(C(=O)O)(C)C
• Canonical SMILES: O=C1CCC(CN1CC(C(=O)O)(C)C)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H25NO5/c1-18(2,17(22)23)10-20-11-19(3,7-6-16(20)21)9-13-4-5-14-15(8-13)25-12-24-14/h4-5,8H,6-7,9-12H2,1-3H3,(H,22,23)
• InChIKey: GSDXDDUUBDZJMY-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]-2,2-dimethylpropanoic acid
• IUPAC传统名: 3-[5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxopiperidin-1-yl]-2,2-dimethylpropanoic acid
• 别名: 3-[5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxopiperidin-1-yl]-2,2-dimethylpropanoic acid

理论计算性质

JChem

• Acid pKa: 4.293509
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6165844
• LogD (pH = 7.4): -0.120502606
• Log P: 2.8472118
• 摩尔折射率: 90.9477 cm^3
• 极化性: 35.91994 Å^3
• 极化表面积: 76.07 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: 5
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.84
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 5