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

• ChemBase编号: 733539
• 分子式: C17H22N2O4
• 平均质量: 318.36758
• 单一同位素质量: 318.15795719
• SMILES: c1(c(C(=O)O)ccc(n1)C)N1CCC(C(=O)O)(CC2CC2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1nc(C)ccc1C(=O)O)CC1CC1
• InChI: InChI=1S/C17H22N2O4/c1-11-2-5-13(15(20)21)14(18-11)19-8-6-17(7-9-19,16(22)23)10-12-3-4-12/h2,5,12H,3-4,6-10H2,1H3,(H,20,21)(H,22,23)
• InChIKey: CJESPBGUMOKITG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.6368358
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8264857
• LogD (pH = 7.4): -2.9183767
• Log P: 0.50646996
• 摩尔折射率: 85.3222 cm^3
• 极化性: 32.19217 Å^3
• 极化表面积: 90.73 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: 5
• 质子供体: 2
• Log P: 1.96
• LOG S: -2.8
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 5