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

• ChemBase编号: 474352
• 分子式: C17H23F3N2O
• 平均质量: 328.3725296
• 单一同位素质量: 328.17624803
• SMILES: C(c1c(CCC2CN(CC(=O)NC)CCC2)cccc1)(F)(F)F
• Canonical SMILES: CNC(=O)CN1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H23F3N2O/c1-21-16(23)12-22-10-4-5-13(11-22)8-9-14-6-2-3-7-15(14)17(18,19)20/h2-3,6-7,13H,4-5,8-12H2,1H3,(H,21,23)
• InChIKey: QDGZTTQWSDERSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.932569
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.60864633
• LogD (pH = 7.4): 2.3820508
• Log P: 3.201015
• 摩尔折射率: 84.6759 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: 3.75
• LOG S: -4.8
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6