4-(2H-1,3-benzodioxol-5-yloxy)-1-(6-methylpyridin-2-yl)piperidine-4-carboxylic acid

• ChemBase编号: 678912
• 分子式: C19H20N2O5
• 平均质量: 356.3725
• 单一同位素质量: 356.13722175
• SMILES: C1(C(=O)O)(Oc2cc3c(OCO3)cc2)CCN(c2nc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(n1)N1CCC(CC1)(Oc1ccc2c(c1)OCO2)C(=O)O
• InChI: InChI=1S/C19H20N2O5/c1-13-3-2-4-17(20-13)21-9-7-19(8-10-21,18(22)23)26-14-5-6-15-16(11-14)25-12-24-15/h2-6,11H,7-10,12H2,1H3,(H,22,23)
• InChIKey: GSHJQHOEOUAJPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2H-1,3-benzodioxol-5-yloxy)-1-(6-methylpyridin-2-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2H-1,3-benzodioxol-5-yloxy)-1-(6-methylpyridin-2-yl)piperidine-4-carboxylic acid
• 别名: 4-(1,3-benzodioxol-5-yloxy)-1-(6-methylpyridin-2-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2830331
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.3867859
• LogD (pH = 7.4): 0.018009583
• Log P: 0.3958629
• 摩尔折射率: 93.1102 cm^3
• 极化性: 35.95346 Å^3
• 极化表面积: 81.12 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: 6
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.69
• 极化表面积: 81.12 Å^2
• 可自由旋转的化学键: 4