3-(1-{4-[(2-hydroxyethyl)sulfanyl]benzoyl}piperidin-3-yl)benzoic acid

• ChemBase编号: 824556
• 分子式: C21H23NO4S
• 平均质量: 385.47662
• 单一同位素质量: 385.13477922
• SMILES: N1(C(=O)c2ccc(SCCO)cc2)CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: OCCSc1ccc(cc1)C(=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C21H23NO4S/c23-11-12-27-19-8-6-15(7-9-19)20(24)22-10-2-5-18(14-22)16-3-1-4-17(13-16)21(25)26/h1,3-4,6-9,13,18,23H,2,5,10-12,14H2,(H,25,26)
• InChIKey: GUNZUTNLBRGIIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{4-[(2-hydroxyethyl)sulfanyl]benzoyl}piperidin-3-yl)benzoic acid
• IUPAC传统名: 3-(1-{4-[(2-hydroxyethyl)sulfanyl]benzoyl}piperidin-3-yl)benzoic acid
• 别名: 3-(1-{4-[(2-hydroxyethyl)thio]benzoyl}piperidin-3-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0409656
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4861964
• LogD (pH = 7.4): -0.17871238
• Log P: 2.9563937
• 摩尔折射率: 108.149 cm^3
• 极化性: 40.90846 Å^3
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.72
• LOG S: -4.33
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 6