3-cyano-N-[4-ethoxy-3-(trifluoromethyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 494953
• 分子式: C16H18F3N3O2
• 平均质量: 341.3282296
• 单一同位素质量: 341.13511149
• SMILES: C(=O)(N1CC(C#N)CCC1)Nc1cc(C(F)(F)F)c(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1C(F)(F)F)NC(=O)N1CCCC(C1)C#N
• InChI: InChI=1S/C16H18F3N3O2/c1-2-24-14-6-5-12(8-13(14)16(17,18)19)21-15(23)22-7-3-4-11(9-20)10-22/h5-6,8,11H,2-4,7,10H2,1H3,(H,21,23)
• InChIKey: SJAQRAQBKFVBQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.738796
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.688715
• LogD (pH = 7.4): 2.6887147
• Log P: 2.688715
• 摩尔折射率: 83.7838 cm^3
• 极化性: 30.225113 Å^3
• 极化表面积: 65.36 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: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.52
• 极化表面积: 65.36 Å^2
• 可自由旋转的化学键: 4