2,4-difluoro-N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]benzamide

• ChemBase编号: 339665
• 分子式: C23H25F5N2O
• 平均质量: 440.449416
• 单一同位素质量: 440.18870453
• SMILES: c1(C(=O)N(CC2CCN(CCc3cc(C(F)(F)F)ccc3)CC2)C)c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)C(=O)N(CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C23H25F5N2O/c1-29(22(31)20-6-5-19(24)14-21(20)25)15-17-8-11-30(12-9-17)10-7-16-3-2-4-18(13-16)23(26,27)28/h2-6,13-14,17H,7-12,15H2,1H3
• InChIKey: RZFFAPONGOPKQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-difluoro-N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]benzamide
• IUPAC传统名: 2,4-difluoro-N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]benzamide
• 别名: 2,4-difluoro-N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-4-piperidinyl)methyl]benzamide

理论计算性质

JChem

• LogD (pH = 7.4): 3.3782408
• Log P: 4.935032
• 摩尔折射率: 110.973 cm^3
• 极化性: 40.50946 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
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7612182

Provided by Chembridge

• Log P: 4.48
• LOG S: -6.05
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 0