2-{3-hydroxy-5-[2-(piperidin-2-yl)ethyl]phenyl}benzoic acid

• ChemBase编号: 575116
• 分子式: C20H23NO3
• 平均质量: 325.40152
• 单一同位素质量: 325.1677936
• SMILES: c1(c2c(C(=O)O)cccc2)cc(cc(c1)CCC1NCCCC1)O
• Canonical SMILES: Oc1cc(CCC2CCCCN2)cc(c1)c1ccccc1C(=O)O
• InChI: InChI=1S/C20H23NO3/c22-17-12-14(8-9-16-5-3-4-10-21-16)11-15(13-17)18-6-1-2-7-19(18)20(23)24/h1-2,6-7,11-13,16,21-22H,3-5,8-10H2,(H,23,24)
• InChIKey: AUAKBYPLLBXTLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-hydroxy-5-[2-(piperidin-2-yl)ethyl]phenyl}benzoic acid
• IUPAC传统名: 2-{3-hydroxy-5-[2-(piperidin-2-yl)ethyl]phenyl}benzoic acid
• 别名: 3'-hydroxy-5'-(2-piperidin-2-ylethyl)biphenyl-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6682174
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.699457
• LogD (pH = 7.4): 1.7027501
• Log P: 1.7038109
• 摩尔折射率: 94.8475 cm^3
• 极化性: 37.836174 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.47
• LOG S: -3.96
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5