4-cyano-N-[3,5-difluoro-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 513674
• 分子式: C14H12F5N3O
• 平均质量: 333.256596
• 单一同位素质量: 333.09005312
• SMILES: c1(C(F)(F)F)c(cc(NC(=O)N2CCC(C#N)CC2)cc1F)F
• Canonical SMILES: N#CC1CCN(CC1)C(=O)Nc1cc(F)c(c(c1)F)C(F)(F)F
• InChI: InChI=1S/C14H12F5N3O/c15-10-5-9(6-11(16)12(10)14(17,18)19)21-13(23)22-3-1-8(7-20)2-4-22/h5-6,8H,1-4H2,(H,21,23)
• InChIKey: BDNXRKQZTXDAPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyano-N-[3,5-difluoro-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 4-cyano-N-[3,5-difluoro-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• 别名: 4-cyano-N-[3,5-difluoro-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.449685
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6190746
• LogD (pH = 7.4): 2.619071
• Log P: 2.6190746
• 摩尔折射率: 73.1588 cm^3
• 极化性: 25.595015 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: 2.61
• LOG S: -4.12
• 极化表面积: 56.13 Å^2
• 可自由旋转的化学键: 2