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

• ChemBase编号: 425608
• 分子式: C23H25F5N2O
• 平均质量: 440.449416
• 单一同位素质量: 440.18870453
• SMILES: c1(C(=O)N(CC2CN(CCc3cc(C(F)(F)F)ccc3)CCC2)C)c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)C(=O)N(CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C23H25F5N2O/c1-29(22(31)20-8-7-19(24)13-21(20)25)14-17-5-3-10-30(15-17)11-9-16-4-2-6-18(12-16)23(26,27)28/h2,4,6-8,12-13,17H,3,5,9-11,14-15H2,1H3
• InChIKey: QSEVFXAUNZZTSA-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-3-yl)methyl]benzamide
• IUPAC传统名: 2,4-difluoro-N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]benzamide
• 别名: 2,4-difluoro-N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-3-piperidinyl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7889587
• LogD (pH = 7.4): 3.39433
• Log P: 4.9765887
• 摩尔折射率: 110.8742 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.48
• LOG S: -6.03
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6