4-hydroxy-1-(3-phenoxybenzenesulfonyl)piperidine-4-carboxylic acid

• ChemBase编号: 720646
• 分子式: C18H19NO6S
• 平均质量: 377.41156
• 单一同位素质量: 377.09330833
• SMILES: S(=O)(=O)(N1CCC(C(=O)O)(CC1)O)c1cc(Oc2ccccc2)ccc1
• Canonical SMILES: OC(=O)C1(O)CCN(CC1)S(=O)(=O)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C18H19NO6S/c20-17(21)18(22)9-11-19(12-10-18)26(23,24)16-8-4-7-15(13-16)25-14-5-2-1-3-6-14/h1-8,13,22H,9-12H2,(H,20,21)
• InChIKey: BGYWZOYWEFRHAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-(3-phenoxybenzenesulfonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-hydroxy-1-(3-phenoxybenzenesulfonyl)piperidine-4-carboxylic acid
• 别名: 4-hydroxy-1-[(3-phenoxyphenyl)sulfonyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7600567
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1242871
• LogD (pH = 7.4): -1.9459385
• Log P: 1.551106
• 摩尔折射率: 94.0988 cm^3
• 极化性: 37.451405 Å^3
• 极化表面积: 104.14 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: 6
• 质子供体: 2
• Log P: 2.9
• LOG S: -4.03
• 极化表面积: 104.14 Å^2
• 可自由旋转的化学键: 4