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

• ChemBase编号: 591544
• 分子式: C22H30FN3O2
• 平均质量: 387.4909032
• 单一同位素质量: 387.23220544
• SMILES: C1(C(=O)OCC)(Cc2c(F)cccc2)CN(Cc2cn(nc2)C(C)C)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cnn(c1)C(C)C)Cc1ccccc1F
• InChI: InChI=1S/C22H30FN3O2/c1-4-28-21(27)22(12-19-8-5-6-9-20(19)23)10-7-11-25(16-22)14-18-13-24-26(15-18)17(2)3/h5-6,8-9,13,15,17H,4,7,10-12,14,16H2,1-3H3
• InChIKey: WKQNAMWQLZFFSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7322503
• LogD (pH = 7.4): 3.486047
• Log P: 4.124695
• 摩尔折射率: 119.8305 cm^3
• 极化性: 41.804913 Å^3
• 极化表面积: 47.36 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: 5
• 质子供体: 0
• Log P: 4.53
• LOG S: -3.91
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5