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

• ChemBase编号: 361563
• 分子式: C19H19FN2O5
• 平均质量: 374.3629632
• 单一同位素质量: 374.12779994
• SMILES: c1(c(C(=O)O)ccc(n1)C)N1CCC(C(=O)O)(Oc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)OC1(CCN(CC1)c1nc(C)ccc1C(=O)O)C(=O)O
• InChI: InChI=1S/C19H19FN2O5/c1-12-5-6-15(17(23)24)16(21-12)22-9-7-19(8-10-22,18(25)26)27-14-4-2-3-13(20)11-14/h2-6,11H,7-10H2,1H3,(H,23,24)(H,25,26)
• InChIKey: XTIFFRRQLKFFIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.578255
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.4421507
• LogD (pH = 7.4): -3.1590743
• Log P: 0.5711478
• 摩尔折射率: 94.8159 cm^3
• 极化性: 35.571136 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: 2.15
• LOG S: -3.37
• 极化表面积: 99.96 Å^2
• 可自由旋转的化学键: 5