2-(3-fluoro-4-methoxyphenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)acetic acid

• ChemBase编号: 615306
• 分子式: C20H22FNO4
• 平均质量: 359.3913832
• 单一同位素质量: 359.15328641
• SMILES: c1(C(N2CCC(CC2)(c2ccccc2)O)C(=O)O)cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)C(N1CCC(CC1)(O)c1ccccc1)C(=O)O
• InChI: InChI=1S/C20H22FNO4/c1-26-17-8-7-14(13-16(17)21)18(19(23)24)22-11-9-20(25,10-12-22)15-5-3-2-4-6-15/h2-8,13,18,25H,9-12H2,1H3,(H,23,24)
• InChIKey: SICSNNFCMMBXJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.3189105
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.16697928
• LogD (pH = 7.4): -0.20399804
• Log P: -0.16668794
• 摩尔折射率: 95.3367 cm^3
• 极化性: 36.93222 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: 2.01
• LOG S: -5.61
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 5