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

• ChemBase编号: 640735
• 分子式: C21H25NO5
• 平均质量: 371.4269
• 单一同位素质量: 371.17327291
• SMILES: c1(C(N2CCC(CC2)(c2ccccc2)O)C(=O)O)cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(cc(c1)OC)C(N1CCC(CC1)(O)c1ccccc1)C(=O)O
• InChI: InChI=1S/C21H25NO5/c1-26-17-12-15(13-18(14-17)27-2)19(20(23)24)22-10-8-21(25,9-11-22)16-6-4-3-5-7-16/h3-7,12-14,19,25H,8-11H2,1-2H3,(H,23,24)
• InChIKey: PEXYBDHCHKLFKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.2264669
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.4721922
• LogD (pH = 7.4): -0.49105263
• Log P: -0.4720641
• 摩尔折射率: 101.5835 cm^3
• 极化性: 39.772697 Å^3
• 极化表面积: 79.23 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: 6
• 质子供体: 2
• Log P: 1.8
• LOG S: -5.51
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 6