2-{[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]methyl}benzoic acid

• ChemBase编号: 777454
• 分子式: C21H25NO3
• 平均质量: 339.4281
• 单一同位素质量: 339.18344367
• SMILES: C(=O)(c1c(CN2CCC(C(Cc3ccccc3)O)CC2)cccc1)O
• Canonical SMILES: OC(C1CCN(CC1)Cc1ccccc1C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C21H25NO3/c23-20(14-16-6-2-1-3-7-16)17-10-12-22(13-11-17)15-18-8-4-5-9-19(18)21(24)25/h1-9,17,20,23H,10-15H2,(H,24,25)
• InChIKey: ONSGDSMECKZOAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2035906
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.69251126
• LogD (pH = 7.4): 0.6851156
• Log P: 0.69349647
• 摩尔折射率: 99.437 cm^3
• 极化性: 38.315777 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: 3.15
• LOG S: -4.37
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 6