2-(4-cyano-4-phenylpiperidin-1-yl)-2-(5-fluoro-2-methoxyphenyl)acetic acid

• ChemBase编号: 685226
• 分子式: C21H21FN2O3
• 平均质量: 368.4014432
• 单一同位素质量: 368.15362076
• SMILES: c1(C(N2CCC(C#N)(CC2)c2ccccc2)C(=O)O)c(ccc(c1)F)OC
• Canonical SMILES: N#CC1(CCN(CC1)C(c1cc(F)ccc1OC)C(=O)O)c1ccccc1
• InChI: InChI=1S/C21H21FN2O3/c1-27-18-8-7-16(22)13-17(18)19(20(25)26)24-11-9-21(14-23,10-12-24)15-5-3-2-4-6-15/h2-8,13,19H,9-12H2,1H3,(H,25,26)
• InChIKey: INSSBWGHPPKNKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-cyano-4-phenylpiperidin-1-yl)-2-(5-fluoro-2-methoxyphenyl)acetic acid
• IUPAC传统名: (4-cyano-4-phenylpiperidin-1-yl)(5-fluoro-2-methoxyphenyl)acetic acid
• 别名: (4-cyano-4-phenylpiperidin-1-yl)(5-fluoro-2-methoxyphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 0.28431153
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6807269
• LogD (pH = 7.4): 0.5519419
• Log P: 0.6826456
• 摩尔折射率: 99.0674 cm^3
• 极化性: 37.99085 Å^3
• 极化表面积: 73.56 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: 1
• Log P: 1.05
• LOG S: -5.12
• 极化表面积: 73.56 Å^2
• 可自由旋转的化学键: 5