3-(2-methoxyethyl)-1-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]piperidine-3-carboxylic acid

• ChemBase编号: 547461
• 分子式: C18H25NO5
• 平均质量: 335.3948
• 单一同位素质量: 335.17327291
• SMILES: C1(C(=O)O)(CN(Cc2cc3c(cc2C)OCO3)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)Cc1cc2OCOc2cc1C)C(=O)O
• InChI: InChI=1S/C18H25NO5/c1-13-8-15-16(24-12-23-15)9-14(13)10-19-6-3-4-18(11-19,17(20)21)5-7-22-2/h8-9H,3-7,10-12H2,1-2H3,(H,20,21)
• InChIKey: BUAXJTXZRCZKRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-1-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-(2-methoxyethyl)-1-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]piperidine-3-carboxylic acid
• 别名: 3-(2-methoxyethyl)-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1328104
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.2444256
• LogD (pH = 7.4): -0.24808487
• Log P: -0.24351409
• 摩尔折射率: 89.4186 cm^3
• 极化性: 35.00015 Å^3
• 极化表面积: 68.23 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: 6
• 质子供体: 1
• Log P: 2.33
• LOG S: -5.71
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 6