2-(4-cyano-4-phenylpiperidin-1-yl)-2-(4-fluoro-3-methylphenyl)acetic acid

• ChemBase编号: 614462
• 分子式: C21H21FN2O2
• 平均质量: 352.4020432
• 单一同位素质量: 352.15870614
• SMILES: c1(C(N2CCC(C#N)(CC2)c2ccccc2)C(=O)O)cc(c(cc1)F)C
• Canonical SMILES: N#CC1(CCN(CC1)C(c1ccc(c(c1)C)F)C(=O)O)c1ccccc1
• InChI: InChI=1S/C21H21FN2O2/c1-15-13-16(7-8-18(15)22)19(20(25)26)24-11-9-21(14-23,10-12-24)17-5-3-2-4-6-17/h2-8,13,19H,9-12H2,1H3,(H,25,26)
• InChIKey: MVDREYSNHXRPSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.47726062
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3514745
• LogD (pH = 7.4): 1.3135676
• Log P: 1.3518678
• 摩尔折射率: 97.6454 cm^3
• 极化性: 37.22102 Å^3
• 极化表面积: 64.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.49
• LOG S: -5.38
• 极化表面积: 64.33 Å^2
• 可自由旋转的化学键: 4