ethyl 1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate

• ChemBase编号: 584405
• 分子式: C24H32F3N3O2
• 平均质量: 451.5249896
• 单一同位素质量: 451.24466194
• SMILES: n1c(cc([nH]1)CC(C)C)CN1CCC(C(=O)OCC)(Cc2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1n[nH]c(c1)CC(C)C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H32F3N3O2/c1-4-32-22(31)23(15-18-6-5-7-19(13-18)24(25,26)27)8-10-30(11-9-23)16-21-14-20(28-29-21)12-17(2)3/h5-7,13-14,17H,4,8-12,15-16H2,1-3H3,(H,28,29)
• InChIKey: MAVDXYGLAMNXBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-4-[3-(trifluoromethyl)benzyl]-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.354652
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9563828
• LogD (pH = 7.4): 5.229583
• Log P: 5.342018
• 摩尔折射率: 119.6595 cm^3
• 极化性: 44.985977 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.35
• LOG S: -6.46
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6