4-cyano-N-(2-fluoro-4-methoxyphenyl)-4-phenylpiperidine-1-carboxamide

• ChemBase编号: 816773
• 分子式: C20H20FN3O2
• 平均质量: 353.3901032
• 单一同位素质量: 353.15395512
• SMILES: C(=O)(N1CCC(C#N)(CC1)c1ccccc1)Nc1c(cc(cc1)OC)F
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)Nc1ccc(cc1F)OC)c1ccccc1
• InChI: InChI=1S/C20H20FN3O2/c1-26-16-7-8-18(17(21)13-16)23-19(25)24-11-9-20(14-22,10-12-24)15-5-3-2-4-6-15/h2-8,13H,9-12H2,1H3,(H,23,25)
• InChIKey: ZYQOCQQQQAZPQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyano-N-(2-fluoro-4-methoxyphenyl)-4-phenylpiperidine-1-carboxamide
• IUPAC传统名: 4-cyano-N-(2-fluoro-4-methoxyphenyl)-4-phenylpiperidine-1-carboxamide
• 别名: 4-cyano-N-(2-fluoro-4-methoxyphenyl)-4-phenylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.640354
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.130671
• LogD (pH = 7.4): 3.1306474
• Log P: 3.1306713
• 摩尔折射率: 98.0279 cm^3
• 极化性: 36.44743 Å^3
• 极化表面积: 65.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.4
• LOG S: -4.09
• 极化表面积: 65.36 Å^2
• 可自由旋转的化学键: 3