2-(4-hydroxypiperidin-1-yl)-2-[2-(methylsulfanyl)phenyl]acetic acid

• ChemBase编号: 506078
• 分子式: C14H19NO3S
• 平均质量: 281.37056
• 单一同位素质量: 281.10856447
• SMILES: N1(C(c2c(SC)cccc2)C(=O)O)CCC(CC1)O
• Canonical SMILES: CSc1ccccc1C(N1CCC(CC1)O)C(=O)O
• InChI: InChI=1S/C14H19NO3S/c1-19-12-5-3-2-4-11(12)13(14(17)18)15-8-6-10(16)7-9-15/h2-5,10,13,16H,6-9H2,1H3,(H,17,18)
• InChIKey: VVWWRNCOOKEWNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-hydroxypiperidin-1-yl)-2-[2-(methylsulfanyl)phenyl]acetic acid
• IUPAC传统名: (4-hydroxypiperidin-1-yl)[2-(methylsulfanyl)phenyl]acetic acid
• 别名: (4-hydroxypiperidin-1-yl)[2-(methylthio)phenyl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.4271185
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1775484
• LogD (pH = 7.4): -1.1860688
• Log P: -1.1775389
• 摩尔折射率: 76.9138 cm^3
• 极化性: 30.032608 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.25
• LOG S: -4.39
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4