N-methyl-1-(propan-2-yl)-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 344726
• 分子式: C23H31F3N4O
• 平均质量: 436.5136496
• 单一同位素质量: 436.24499629
• SMILES: c1(C(=O)N(CC2CN(CCc3cc(C(F)(F)F)ccc3)CCC2)C)cn(nc1)C(C)C
• Canonical SMILES: CN(C(=O)c1cnn(c1)C(C)C)CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H31F3N4O/c1-17(2)30-16-20(13-27-30)22(31)28(3)14-19-7-5-10-29(15-19)11-9-18-6-4-8-21(12-18)23(24,25)26/h4,6,8,12-13,16-17,19H,5,7,9-11,14-15H2,1-3H3
• InChIKey: PCUNILOKSLAXHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.70719254
• LogD (pH = 7.4): 2.3146582
• Log P: 3.8924277
• 摩尔折射率: 128.5122 cm^3
• 极化性: 43.30682 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.56
• LOG S: -5.71
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6