3-cyano-N-[2-fluoro-3-(trifluoromethyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 838635
• 分子式: C14H13F4N3O
• 平均质量: 315.2661328
• 单一同位素质量: 315.09947493
• SMILES: C(=O)(N1CC(C#N)CCC1)Nc1c(c(C(F)(F)F)ccc1)F
• Canonical SMILES: N#CC1CCCN(C1)C(=O)Nc1cccc(c1F)C(F)(F)F
• InChI: InChI=1S/C14H13F4N3O/c15-12-10(14(16,17)18)4-1-5-11(12)20-13(22)21-6-2-3-9(7-19)8-21/h1,4-5,9H,2-3,6,8H2,(H,20,22)
• InChIKey: JDINXKRBULHBQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyano-N-[2-fluoro-3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 3-cyano-N-[2-fluoro-3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• 别名: 3-cyano-N-[2-fluoro-3-(trifluoromethyl)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.329925
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6322796
• LogD (pH = 7.4): 2.6322317
• Log P: 2.63228
• 摩尔折射率: 72.7884 cm^3
• 极化性: 25.70626 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: 2.15
• LOG S: -3.6
• 极化表面积: 56.13 Å^2
• 可自由旋转的化学键: 2