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

• ChemBase编号: 762352
• 分子式: C21H26F3N3O2
• 平均质量: 409.4452496
• 单一同位素质量: 409.19771175
• SMILES: C(c1c(CC2(C(=O)OCC)CCN(Cc3[nH]nc(c3)C)CC2)cccc1)(F)(F)F
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1[nH]nc(c1)C)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H26F3N3O2/c1-3-29-19(28)20(13-16-6-4-5-7-18(16)21(22,23)24)8-10-27(11-9-20)14-17-12-15(2)25-26-17/h4-7,12H,3,8-11,13-14H2,1-2H3,(H,25,26)
• InChIKey: GUJIUNDWPOPXDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.609177
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.185799
• LogD (pH = 7.4): 3.6574984
• Log P: 3.8582458
• 摩尔折射率: 105.8274 cm^3
• 极化性: 39.504383 Å^3
• 极化表面积: 58.22 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: 1
• Log P: 3.9
• LOG S: -4.26
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5