ethyl 4-[(2-chlorophenyl)methyl]-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylate

• ChemBase编号: 842928
• 分子式: C21H28ClN3O2
• 平均质量: 389.91892
• 单一同位素质量: 389.18700483
• SMILES: c1(cn(nc1)CC)CN1CCC(C(=O)OCC)(Cc2c(Cl)cccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cnn(c1)CC)Cc1ccccc1Cl
• InChI: InChI=1S/C21H28ClN3O2/c1-3-25-16-17(14-23-25)15-24-11-9-21(10-12-24,20(26)27-4-2)13-18-7-5-6-8-19(18)22/h5-8,14,16H,3-4,9-13,15H2,1-2H3
• InChIKey: BYODDZQEQQKZKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(2-chlorophenyl)methyl]-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(2-chlorophenyl)methyl]-1-[(1-ethylpyrazol-4-yl)methyl]piperidine-4-carboxylate
• 别名: ethyl 4-(2-chlorobenzyl)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-piperidinecarboxylate

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 4.0
• LOG S: -3.46
• 极化表面积: 47.36 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9509146
• LogD (pH = 7.4): 3.6164992
• Log P: 4.013555
• 摩尔折射率: 120.1541 cm^3
• 极化性: 42.173473 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8