2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]propanoic acid

• ChemBase编号: 644999
• 分子式: C14H20N2O3
• 平均质量: 264.3202
• 单一同位素质量: 264.14739251
• SMILES: N1(C(C(=O)O)C)CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: OC(=O)C(N1CCC(CC1)(O)c1ccc(cn1)C)C
• InChI: InChI=1S/C14H20N2O3/c1-10-3-4-12(15-9-10)14(19)5-7-16(8-6-14)11(2)13(17)18/h3-4,9,11,19H,5-8H2,1-2H3,(H,17,18)
• InChIKey: SMXWYEKERQIHEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]propanoic acid
• IUPAC传统名: 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]propanoic acid
• 别名: 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]propanoic acid

理论计算性质

Provided by Chembridge

• Log P: -0.24
• LOG S: -2.99
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 2

JChem

• 摩尔折射率: 71.3054 cm^3
• 极化性: 27.866858 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 1.2845166
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8528454
• LogD (pH = 7.4): -1.850104
• Log P: -1.8472381