2-[4-carboxy-4-(2-methylphenoxy)piperidin-1-yl]-6-methylpyridine-3-carboxylic acid

• ChemBase编号: 740673
• 分子式: C20H22N2O5
• 平均质量: 370.39908
• 单一同位素质量: 370.15287181
• SMILES: c1(c(C(=O)O)ccc(n1)C)N1CCC(C(=O)O)(Oc2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccc(c(n1)N1CCC(CC1)(Oc1ccccc1C)C(=O)O)C(=O)O
• InChI: InChI=1S/C20H22N2O5/c1-13-5-3-4-6-16(13)27-20(19(25)26)9-11-22(12-10-20)17-15(18(23)24)8-7-14(2)21-17/h3-8H,9-12H2,1-2H3,(H,23,24)(H,25,26)
• InChIKey: AVYWTHWKCAEDSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-carboxy-4-(2-methylphenoxy)piperidin-1-yl]-6-methylpyridine-3-carboxylic acid
• IUPAC传统名: 2-[4-carboxy-4-(2-methylphenoxy)piperidin-1-yl]-6-methylpyridine-3-carboxylic acid
• 别名: 2-[4-carboxy-4-(2-methylphenoxy)piperidin-1-yl]-6-methylnicotinic acid

理论计算性质

JChem

• Acid pKa: 2.5925324
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.9935518
• LogD (pH = 7.4): -2.7653978
• Log P: 0.96045065
• 摩尔折射率: 99.6407 cm^3
• 极化性: 37.58185 Å^3
• 极化表面积: 99.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.51
• LOG S: -3.65
• 极化表面积: 99.96 Å^2
• 可自由旋转的化学键: 5