1-{[3-fluoro-4-(trifluoromethyl)phenyl]methyl}piperidin-2-one

• ChemBase编号: 603954
• 分子式: C13H13F4NO
• 平均质量: 275.2420328
• 单一同位素质量: 275.09332692
• SMILES: c1(C(F)(F)F)c(cc(CN2C(=O)CCCC2)cc1)F
• Canonical SMILES: O=C1CCCCN1Cc1ccc(c(c1)F)C(F)(F)F
• InChI: InChI=1S/C13H13F4NO/c14-11-7-9(4-5-10(11)13(15,16)17)8-18-6-2-1-3-12(18)19/h4-5,7H,1-3,6,8H2
• InChIKey: WJRDGWOPTNWFLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-fluoro-4-(trifluoromethyl)phenyl]methyl}piperidin-2-one
• IUPAC传统名: 1-{[3-fluoro-4-(trifluoromethyl)phenyl]methyl}piperidin-2-one
• 别名: 1-[3-fluoro-4-(trifluoromethyl)benzyl]piperidin-2-one

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.833659
• LogD (pH = 7.4): 2.833659
• Log P: 2.833659
• 摩尔折射率: 62.5583 cm^3
• 极化性: 22.794975 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.31
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 3