4-hydroxy-1-[6-(1-hydroxyethyl)pyridin-2-yl]piperidine-4-carboxylic acid

• ChemBase编号: 780052
• 分子式: C13H18N2O4
• 平均质量: 266.29302
• 单一同位素质量: 266.12665707
• SMILES: n1c(N2CCC(C(=O)O)(CC2)O)cccc1C(O)C
• Canonical SMILES: OC(=O)C1(O)CCN(CC1)c1cccc(n1)C(O)C
• InChI: InChI=1S/C13H18N2O4/c1-9(16)10-3-2-4-11(14-10)15-7-5-13(19,6-8-15)12(17)18/h2-4,9,16,19H,5-8H2,1H3,(H,17,18)
• InChIKey: VNLKHZKTJPAOPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-[6-(1-hydroxyethyl)pyridin-2-yl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-hydroxy-1-[6-(1-hydroxyethyl)pyridin-2-yl]piperidine-4-carboxylic acid
• 别名: 4-hydroxy-1-[6-(1-hydroxyethyl)pyridin-2-yl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3732822
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.7986683
• LogD (pH = 7.4): -2.8530545
• Log P: -1.7165662
• 摩尔折射率: 69.2795 cm^3
• 极化性: 26.393366 Å^3
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.29
• LOG S: 0.35
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 3