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

• ChemBase编号: 726086
• 分子式: C23H30F3N3O2
• 平均质量: 437.4984096
• 单一同位素质量: 437.22901188
• SMILES: n1[nH]c(cc1CN1CCC(C(=O)OCC)(Cc2cc(C(F)(F)F)ccc2)CC1)C(C)C
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1n[nH]c(c1)C(C)C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H30F3N3O2/c1-4-31-21(30)22(14-17-6-5-7-18(12-17)23(24,25)26)8-10-29(11-9-22)15-19-13-20(16(2)3)28-27-19/h5-7,12-13,16H,4,8-11,14-15H2,1-3H3,(H,27,28)
• InChIKey: ZUYZTFRBQRVVKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.184746
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.630432
• LogD (pH = 7.4): 4.872364
• Log P: 4.9754033
• 摩尔折射率: 114.9815 cm^3
• 极化性: 43.15734 Å^3
• 极化表面积: 58.22 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: 1
• Log P: 4.82
• LOG S: -5.42
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5