N-ethyl-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-1-carboxamide

• ChemBase编号: 476896
• 分子式: C17H23F3N2O
• 平均质量: 328.3725296
• 单一同位素质量: 328.17624803
• SMILES: N1(C(=O)NCC)CC(CCc2c(C(F)(F)F)cccc2)CCC1
• Canonical SMILES: CCNC(=O)N1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H23F3N2O/c1-2-21-16(23)22-11-5-6-13(12-22)9-10-14-7-3-4-8-15(14)17(18,19)20/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H,21,23)
• InChIKey: DFDHIZUHLYCZBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-1-carboxamide
• IUPAC传统名: N-ethyl-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-1-carboxamide
• 别名: N-ethyl-3-{2-[2-(trifluoromethyl)phenyl]ethyl}-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.895261
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.7801309
• LogD (pH = 7.4): 3.7801309
• Log P: 3.780131
• 摩尔折射率: 84.4656 cm^3
• 极化性: 31.323483 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 4.37
• LOG S: -5.33
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5