1-(2-fluoro-5-methylbenzenesulfonyl)-4-hydroxypiperidine-4-carboxylic acid

• ChemBase编号: 544485
• 分子式: C13H16FNO5S
• 平均质量: 317.3332432
• 单一同位素质量: 317.07332184
• SMILES: S(=O)(=O)(c1c(ccc(c1)C)F)N1CCC(C(=O)O)(CC1)O
• Canonical SMILES: OC(=O)C1(O)CCN(CC1)S(=O)(=O)c1cc(C)ccc1F
• InChI: InChI=1S/C13H16FNO5S/c1-9-2-3-10(14)11(8-9)21(19,20)15-6-4-13(18,5-7-15)12(16)17/h2-3,8,18H,4-7H2,1H3,(H,16,17)
• InChIKey: PQTMCMHCFWRCJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluoro-5-methylbenzenesulfonyl)-4-hydroxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-(2-fluoro-5-methylbenzenesulfonyl)-4-hydroxypiperidine-4-carboxylic acid
• 别名: 1-[(2-fluoro-5-methylphenyl)sulfonyl]-4-hydroxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9456232
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8049277
• LogD (pH = 7.4): -2.7737594
• Log P: 0.7069421
• 摩尔折射率: 73.1156 cm^3
• 极化性: 28.710964 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: 0.73
• LOG S: -1.74
• 极化表面积: 94.91 Å^2
• 可自由旋转的化学键: 2