N,N-dimethyl-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-1-carboxamide

• ChemBase编号: 574899
• 分子式: C17H23F3N2O
• 平均质量: 328.3725296
• 单一同位素质量: 328.17624803
• SMILES: C(=O)(N1CC(CCc2c(C(F)(F)F)cccc2)CCC1)N(C)C
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1C(F)(F)F)N(C)C
• InChI: InChI=1S/C17H23F3N2O/c1-21(2)16(23)22-11-5-6-13(12-22)9-10-14-7-3-4-8-15(14)17(18,19)20/h3-4,7-8,13H,5-6,9-12H2,1-2H3
• InChIKey: YLYMHXKJDCESPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-1-carboxamide
• IUPAC传统名: N,N-dimethyl-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-1-carboxamide
• 别名: N,N-dimethyl-3-{2-[2-(trifluoromethyl)phenyl]ethyl}-1-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.646999
• LogD (pH = 7.4): 3.6469991
• Log P: 3.6469991
• 摩尔折射率: 84.6137 cm^3
• 极化性: 31.323483 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 4.23
• LOG S: -5.21
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4