6-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]pyridine-2-carboxylic acid

• ChemBase编号: 578821
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: n1c(N2CC(Cc3cc4c(OCO4)cc3)(CCC2)C)cccc1C(=O)O
• Canonical SMILES: OC(=O)c1cccc(n1)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H22N2O4/c1-20(11-14-6-7-16-17(10-14)26-13-25-16)8-3-9-22(12-20)18-5-2-4-15(21-18)19(23)24/h2,4-7,10H,3,8-9,11-13H2,1H3,(H,23,24)
• InChIKey: OFGWQXUZMXFJDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]pyridine-2-carboxylic acid
• IUPAC传统名: 6-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]pyridine-2-carboxylic acid
• 别名: 6-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]pyridine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.7273616
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2520149
• LogD (pH = 7.4): 1.7033362
• Log P: 2.2675817
• 摩尔折射率: 97.002 cm^3
• 极化性: 37.062763 Å^3
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.69
• LOG S: -6.49
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 4