1-{[2-methyl-5-(trifluoromethyl)phenyl]methyl}piperidin-2-one

• ChemBase编号: 358570
• 分子式: C14H16F3NO
• 平均质量: 271.2781496
• 单一同位素质量: 271.1183988
• SMILES: N1(C(=O)CCCC1)Cc1cc(C(F)(F)F)ccc1C
• Canonical SMILES: O=C1CCCCN1Cc1cc(ccc1C)C(F)(F)F
• InChI: InChI=1S/C14H16F3NO/c1-10-5-6-12(14(15,16)17)8-11(10)9-18-7-3-2-4-13(18)19/h5-6,8H,2-4,7,9H2,1H3
• InChIKey: NTHLUDXLGQBHPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-methyl-5-(trifluoromethyl)phenyl]methyl}piperidin-2-one
• IUPAC传统名: 1-{[2-methyl-5-(trifluoromethyl)phenyl]methyl}piperidin-2-one
• 别名: 1-[2-methyl-5-(trifluoromethyl)benzyl]piperidin-2-one

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.2043784
• LogD (pH = 7.4): 3.2043784
• Log P: 3.2043784
• 摩尔折射率: 67.3831 cm^3
• 极化性: 24.698029 Å^3
• 极化表面积: 20.31 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 1
• 质子供体: 0
• Log P: 2.85
• LOG S: -3.61
• 极化表面积: 20.31 Å^2