1-(2-chloro-6-methylbenzenesulfonyl)-4-hydroxypiperidine-4-carboxylic acid

• ChemBase编号: 785391
• 分子式: C13H16ClNO5S
• 平均质量: 333.78784
• 单一同位素质量: 333.0437713
• SMILES: S(=O)(=O)(c1c(Cl)cccc1C)N1CCC(C(=O)O)(CC1)O
• Canonical SMILES: Cc1cccc(c1S(=O)(=O)N1CCC(CC1)(O)C(=O)O)Cl
• InChI: InChI=1S/C13H16ClNO5S/c1-9-3-2-4-10(14)11(9)21(19,20)15-7-5-13(18,6-8-15)12(16)17/h2-4,18H,5-8H2,1H3,(H,16,17)
• InChIKey: AMYNMZLDIGNDKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloro-6-methylbenzenesulfonyl)-4-hydroxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-(2-chloro-6-methylbenzenesulfonyl)-4-hydroxypiperidine-4-carboxylic acid
• 别名: 1-[(2-chloro-6-methylphenyl)sulfonyl]-4-hydroxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1111245
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1920264
• LogD (pH = 7.4): -2.2915308
• Log P: 1.1682848
• 摩尔折射率: 77.704 cm^3
• 极化性: 30.897749 Å^3
• 极化表面积: 94.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.28
• LOG S: -2.33
• 极化表面积: 94.91 Å^2
• 可自由旋转的化学键: 2