2-({2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}methyl)benzoic acid

• ChemBase编号: 456237
• 分子式: C21H25NO3
• 平均质量: 339.4281
• 单一同位素质量: 339.18344367
• SMILES: N1(Cc2c(C(=O)O)cccc2)C(CCc2ccc(cc2)O)CCCC1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1Cc1ccccc1C(=O)O
• InChI: InChI=1S/C21H25NO3/c23-19-12-9-16(10-13-19)8-11-18-6-3-4-14-22(18)15-17-5-1-2-7-20(17)21(24)25/h1-2,5,7,9-10,12-13,18,23H,3-4,6,8,11,14-15H2,(H,24,25)
• InChIKey: SNYSYTUGGRUQDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}methyl)benzoic acid
• IUPAC传统名: 2-({2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}methyl)benzoic acid
• 别名: 2-({2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.1933236
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9039979
• LogD (pH = 7.4): 1.9042337
• Log P: 1.9051685
• 摩尔折射率: 99.6186 cm^3
• 极化性: 38.300686 Å^3
• 极化表面积: 60.77 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: 2.14
• LOG S: -2.92
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 6