2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-(4-methoxy-3,5-dimethylphenyl)acetic acid

• ChemBase编号: 453947
• 分子式: C22H27NO4
• 平均质量: 369.45408
• 单一同位素质量: 369.19400835
• SMILES: c1(C(N2CCC(CC2)(c2ccccc2)O)C(=O)O)cc(c(c(c1)C)OC)C
• Canonical SMILES: COc1c(C)cc(cc1C)C(N1CCC(CC1)(O)c1ccccc1)C(=O)O
• InChI: InChI=1S/C22H27NO4/c1-15-13-17(14-16(2)20(15)27-3)19(21(24)25)23-11-9-22(26,10-12-23)18-7-5-4-6-8-18/h4-8,13-14,19,26H,9-12H2,1-3H3,(H,24,25)
• InChIKey: PCXMTTAHEFXCEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-(4-methoxy-3,5-dimethylphenyl)acetic acid
• IUPAC传统名: (4-hydroxy-4-phenylpiperidin-1-yl)(4-methoxy-3,5-dimethylphenyl)acetic acid
• 别名: (4-hydroxy-4-phenylpiperidin-1-yl)(4-methoxy-3,5-dimethylphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.5141634
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7108939
• LogD (pH = 7.4): 0.70578206
• Log P: 0.7108585
• 摩尔折射率: 105.2027 cm^3
• 极化性: 40.777824 Å^3
• 极化表面积: 70.0 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: 5
• 质子供体: 2
• Log P: 2.92
• LOG S: -6.46
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 5