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

• ChemBase编号: 535855
• 分子式: C17H23F3N2O
• 平均质量: 328.3725296
• 单一同位素质量: 328.17624803
• SMILES: C(c1c(CCC2CN(C(=O)CNC)CCC2)cccc1)(F)(F)F
• Canonical SMILES: CNCC(=O)N1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H23F3N2O/c1-21-11-16(23)22-10-4-5-13(12-22)8-9-14-6-2-3-7-15(14)17(18,19)20/h2-3,6-7,13,21H,4-5,8-12H2,1H3
• InChIKey: FQLZCZUAIFOJMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-1-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(methylamino)-1-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)ethanone
• 别名: N-methyl-2-oxo-2-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}-1-piperidinyl)ethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.06573921
• LogD (pH = 7.4): 1.6172042
• Log P: 3.0416431
• 摩尔折射率: 84.2779 cm^3
• 极化性: 31.689434 Å^3
• 极化表面积: 32.34 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: 1
• Log P: 3.26
• LOG S: -4.38
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6