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

• ChemBase编号: 324218
• 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(Cc3ccc(C(F)(F)F)cc3)CC2)Cc2ccccc2)C)nn(cc1)C
• Canonical SMILES: Cn1ccc(n1)C(=O)N(C(C1CCN(CC1)Cc1ccc(cc1)C(F)(F)F)Cc1ccccc1)C
• InChI: InChI=1S/C27H31F3N4O/c1-32-15-14-24(31-32)26(35)33(2)25(18-20-6-4-3-5-7-20)22-12-16-34(17-13-22)19-21-8-10-23(11-9-21)27(28,29)30/h3-11,14-15,22,25H,12-13,16-19H2,1-2H3
• InChIKey: ICKYIDBBSSTQOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[2-phenyl-1-(1-{[4-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: N,1-dimethyl-N-[2-phenyl-1-(1-{[4-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)ethyl]pyrazole-3-carboxamide
• 别名: N,1-dimethyl-N-(2-phenyl-1-{1-[4-(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): 2.278996
• LogD (pH = 7.4): 4.0055337
• 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