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

• ChemBase编号: 357161
• 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)CCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCN1CC(C)(CCC1=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H25NO5/c1-19(11-14-5-6-15-16(10-14)25-13-24-15)8-7-17(21)20(12-19)9-3-2-4-18(22)23/h5-6,10H,2-4,7-9,11-13H2,1H3,(H,22,23)
• InChIKey: FYJHYZPGHCXODG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.63278
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.559876
• LogD (pH = 7.4): -0.21726733
• Log P: 2.481441
• 摩尔折射率: 91.2282 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.94
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 7