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

• ChemBase编号: 328498
• 分子式: C23H26F4N2O
• 平均质量: 422.4589528
• 单一同位素质量: 422.19812634
• SMILES: C(c1cc(CCN2CCC(CN(C(=O)c3ccc(cc3)F)C)CC2)ccc1)(F)(F)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)N(CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C23H26F4N2O/c1-28(22(30)19-5-7-21(24)8-6-19)16-18-10-13-29(14-11-18)12-9-17-3-2-4-20(15-17)23(25,26)27/h2-8,15,18H,9-14,16H2,1H3
• InChIKey: FUNWDEBUGVERHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6185161
• LogD (pH = 7.4): 3.235539
• Log P: 4.79233
• 摩尔折射率: 110.7566 cm^3
• 极化性: 40.731438 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: 4.31
• LOG S: -5.74
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6