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

• ChemBase编号: 429769
• 分子式: C18H25F3N2O
• 平均质量: 342.3991096
• 单一同位素质量: 342.19189809
• SMILES: C(c1cc(CCC2CN(CC(=O)N(C)C)CCC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(N(C)C)CN1CCCC(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H25F3N2O/c1-22(2)17(24)13-23-10-4-6-15(12-23)9-8-14-5-3-7-16(11-14)18(19,20)21/h3,5,7,11,15H,4,6,8-10,12-13H2,1-2H3
• InChIKey: AZIXFIIROBUIAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)acetamide
• IUPAC传统名: N,N-dimethyl-2-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)acetamide
• 别名: N,N-dimethyl-2-(3-{2-[3-(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): 0.6397348
• LogD (pH = 7.4): 2.4055483
• Log P: 3.424691
• 摩尔折射率: 89.5726 cm^3
• 极化性: 33.51359 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: 3.54
• LOG S: -4.72
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6