ethyl 4-[(2-chlorophenyl)methyl]-1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylate

• ChemBase编号: 442013
• 分子式: C21H28ClN3O2
• 平均质量: 389.91892
• 单一同位素质量: 389.18700483
• SMILES: c1(c(nn(c1)C)C)CN1CCC(C(=O)OCC)(Cc2c(Cl)cccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cn(nc1C)C)Cc1ccccc1Cl
• InChI: InChI=1S/C21H28ClN3O2/c1-4-27-20(26)21(13-17-7-5-6-8-19(17)22)9-11-25(12-10-21)15-18-14-24(3)23-16(18)2/h5-8,14H,4,9-13,15H2,1-3H3
• InChIKey: KSQUGVIRRVZODN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(2-chlorophenyl)methyl]-1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(2-chlorophenyl)methyl]-1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidine-4-carboxylate
• 别名: ethyl 4-(2-chlorobenzyl)-1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4873784
• LogD (pH = 7.4): 3.2236953
• Log P: 3.7881172
• 摩尔折射率: 119.997 cm^3
• 极化性: 42.094105 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.69
• LOG S: -3.52
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5