N-ethyl-N-methyl-2-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)acetamide

• ChemBase编号: 684734
• 分子式: C19H27F3N2O
• 平均质量: 356.4256896
• 单一同位素质量: 356.20754815
• SMILES: C(c1c(CCC2CN(CC(=O)N(CC)C)CCC2)cccc1)(F)(F)F
• Canonical SMILES: CCN(C(=O)CN1CCCC(C1)CCc1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C19H27F3N2O/c1-3-23(2)18(25)14-24-12-6-7-15(13-24)10-11-16-8-4-5-9-17(16)19(20,21)22/h4-5,8-9,15H,3,6-7,10-14H2,1-2H3
• InChIKey: OQHXHHUDINQYBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-methyl-2-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)acetamide
• IUPAC传统名: N-ethyl-N-methyl-2-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)acetamide
• 别名: N-ethyl-N-methyl-2-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}-1-piperidinyl)acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0280246
• LogD (pH = 7.4): 2.7970994
• Log P: 3.781499
• 摩尔折射率: 94.3212 cm^3
• 极化性: 35.341198 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.07
• LOG S: -5.28
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7