N-(4-cyano-2-ethylphenyl)-4,4-difluoropiperidine-1-carboxamide

• ChemBase编号: 609246
• 分子式: C15H17F2N3O
• 平均质量: 293.3117864
• 单一同位素质量: 293.13396862
• SMILES: C(=O)(N1CCC(CC1)(F)F)Nc1c(cc(C#N)cc1)CC
• Canonical SMILES: CCc1cc(C#N)ccc1NC(=O)N1CCC(CC1)(F)F
• InChI: InChI=1S/C15H17F2N3O/c1-2-12-9-11(10-18)3-4-13(12)19-14(21)20-7-5-15(16,17)6-8-20/h3-4,9H,2,5-8H2,1H3,(H,19,21)
• InChIKey: WMLQFAJCVGOJGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-cyano-2-ethylphenyl)-4,4-difluoropiperidine-1-carboxamide
• IUPAC传统名: N-(4-cyano-2-ethylphenyl)-4,4-difluoropiperidine-1-carboxamide
• 别名: N-(4-cyano-2-ethylphenyl)-4,4-difluoropiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.228367
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.208573
• LogD (pH = 7.4): 3.2085724
• Log P: 3.208573
• 摩尔折射率: 76.3575 cm^3
• 极化性: 27.90703 Å^3
• 极化表面积: 56.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.54
• 极化表面积: 56.13 Å^2
• 可自由旋转的化学键: 2