N-methyl-3-(1-methyl-1H-pyrazol-4-yl)-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]propanamide

• ChemBase编号: 370319
• 分子式: C23H31F3N4O
• 平均质量: 436.5136496
• 单一同位素质量: 436.24499629
• SMILES: C(c1cc(CCN2CCC(CN(C(=O)CCc3cn(nc3)C)C)CC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(N(CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F)C)CCc1cnn(c1)C
• InChI: InChI=1S/C23H31F3N4O/c1-28(22(31)7-6-20-15-27-29(2)17-20)16-19-9-12-30(13-10-19)11-8-18-4-3-5-21(14-18)23(24,25)26/h3-5,14-15,17,19H,6-13,16H2,1-2H3
• InChIKey: IXGOJILJXUFOCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.32830504
• LogD (pH = 7.4): 1.9454297
• Log P: 3.502222
• 摩尔折射率: 128.096 cm^3
• 极化性: 43.50679 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.67
• LOG S: -5.33
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 8