1-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 748433
• 分子式: C16H20F3NO
• 平均质量: 299.3313096
• 单一同位素质量: 299.14969893
• SMILES: C(c1cc(CCC2CN(C(=O)C)CCC2)ccc1)(F)(F)F
• Canonical SMILES: CC(=O)N1CCCC(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H20F3NO/c1-12(21)20-9-3-5-14(11-20)8-7-13-4-2-6-15(10-13)16(17,18)19/h2,4,6,10,14H,3,5,7-9,11H2,1H3
• InChIKey: PGEMCLMOYRIKQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)ethanone
• 别名: 1-acetyl-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.5331924
• LogD (pH = 7.4): 3.5331926
• Log P: 3.5331926
• 摩尔折射率: 76.1436 cm^3
• 极化性: 28.337763 Å^3
• 极化表面积: 20.31 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: 1
• 质子供体: 0
• Log P: 3.33
• LOG S: -4.29
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 3