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

• ChemBase编号: 393018
• 分子式: C27H31F3N4O
• 平均质量: 484.5564496
• 单一同位素质量: 484.24499629
• SMILES: c1(C(=O)N(C(C2CCN(Cc3cc(C(F)(F)F)ccc3)CC2)Cc2ccccc2)C)nn(cc1)C
• Canonical SMILES: Cn1ccc(n1)C(=O)N(C(C1CCN(CC1)Cc1cccc(c1)C(F)(F)F)Cc1ccccc1)C
• InChI: InChI=1S/C27H31F3N4O/c1-32-14-13-24(31-32)26(35)33(2)25(18-20-7-4-3-5-8-20)22-11-15-34(16-12-22)19-21-9-6-10-23(17-21)27(28,29)30/h3-10,13-14,17,22,25H,11-12,15-16,18-19H2,1-2H3
• InChIKey: CELZTWISFJODHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9601202
• LogD (pH = 7.4): 4.693348
• Log P: 5.2475786
• 摩尔折射率: 143.3544 cm^3
• 极化性: 49.244324 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.46
• LOG S: -5.88
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7