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

• ChemBase编号: 554841
• 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(c2nccc(c2)C)CC1
• Canonical SMILES: Cc1ccnc(c1)N1CCC(CC1)(Oc1ccc2c(c1)OCO2)C(=O)O
• InChI: InChI=1S/C19H20N2O5/c1-13-4-7-20-17(10-13)21-8-5-19(6-9-21,18(22)23)26-14-2-3-15-16(11-14)25-12-24-15/h2-4,7,10-11H,5-6,8-9,12H2,1H3,(H,22,23)
• InChIKey: JLCLZUSJZKSLOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.271138
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.2295182
• LogD (pH = 7.4): 0.8523579
• Log P: 1.2385539
• 摩尔折射率: 93.5599 cm^3
• 极化性: 35.95177 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