2-(4-hydroxypiperidin-1-yl)-2-[3-(methylsulfanyl)phenyl]acetic acid

• ChemBase编号: 517795
• 分子式: C14H19NO3S
• 平均质量: 281.37056
• 单一同位素质量: 281.10856447
• SMILES: N1(C(c2cc(SC)ccc2)C(=O)O)CCC(CC1)O
• Canonical SMILES: CSc1cccc(c1)C(N1CCC(CC1)O)C(=O)O
• InChI: InChI=1S/C14H19NO3S/c1-19-12-4-2-3-10(9-12)13(14(17)18)15-7-5-11(16)6-8-15/h2-4,9,11,13,16H,5-8H2,1H3,(H,17,18)
• InChIKey: FTQKNQRMAPTXTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-hydroxypiperidin-1-yl)-2-[3-(methylsulfanyl)phenyl]acetic acid
• IUPAC传统名: (4-hydroxypiperidin-1-yl)[3-(methylsulfanyl)phenyl]acetic acid
• 别名: (4-hydroxypiperidin-1-yl)[3-(methylthio)phenyl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.4275883
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1755526
• LogD (pH = 7.4): -1.1908518
• Log P: -1.1754817
• 摩尔折射率: 76.9138 cm^3
• 极化性: 30.031244 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