2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-(4-methoxy-2-methylphenyl)acetic acid

• ChemBase编号: 634969
• 分子式: C21H25NO4
• 平均质量: 355.4275
• 单一同位素质量: 355.17835829
• SMILES: N1(C(c2c(cc(cc2)OC)C)C(=O)O)CCC(CC1)(c1ccccc1)O
• Canonical SMILES: COc1ccc(c(c1)C)C(N1CCC(CC1)(O)c1ccccc1)C(=O)O
• InChI: InChI=1S/C21H25NO4/c1-15-14-17(26-2)8-9-18(15)19(20(23)24)22-12-10-21(25,11-13-22)16-6-4-3-5-7-16/h3-9,14,19,25H,10-13H2,1-2H3,(H,23,24)
• InChIKey: BCZORLJOPHAZMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.4344013
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.19709535
• LogD (pH = 7.4): 0.19233872
• Log P: 0.19707033
• 摩尔折射率: 100.1615 cm^3
• 极化性: 39.012215 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: 2.46
• LOG S: -5.96
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 5