1-{2-[methyl({[3-(trifluoromethyl)phenyl]methyl})amino]ethyl}piperidin-2-one

• ChemBase编号: 695222
• 分子式: C16H21F3N2O
• 平均质量: 314.3459496
• 单一同位素质量: 314.16059796
• SMILES: C(c1cc(CN(CCN2C(=O)CCCC2)C)ccc1)(F)(F)F
• Canonical SMILES: CN(Cc1cccc(c1)C(F)(F)F)CCN1CCCCC1=O
• InChI: InChI=1S/C16H21F3N2O/c1-20(9-10-21-8-3-2-7-15(21)22)12-13-5-4-6-14(11-13)16(17,18)19/h4-6,11H,2-3,7-10,12H2,1H3
• InChIKey: FWEXIQHMQBATSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.26400125
• LogD (pH = 7.4): 2.0255284
• Log P: 2.7096016
• 摩尔折射率: 80.361 cm^3
• 极化性: 29.934359 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.97
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6