ethyl 3-[(3-chlorophenyl)methyl]-1-(1-ethyl-1H-pyrazole-4-carbonyl)piperidine-3-carboxylate

• ChemBase编号: 531081
• 分子式: C21H26ClN3O3
• 平均质量: 403.90244
• 单一同位素质量: 403.16626939
• SMILES: c1(C(=O)N2CC(C(=O)OCC)(Cc3cc(Cl)ccc3)CCC2)cn(nc1)CC
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cnn(c1)CC)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H26ClN3O3/c1-3-25-14-17(13-23-25)19(26)24-10-6-9-21(15-24,20(27)28-4-2)12-16-7-5-8-18(22)11-16/h5,7-8,11,13-14H,3-4,6,9-10,12,15H2,1-2H3
• InChIKey: IXBFKCAPRDJKEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-chlorophenyl)methyl]-1-(1-ethyl-1H-pyrazole-4-carbonyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-chlorophenyl)methyl]-1-(1-ethylpyrazole-4-carbonyl)piperidine-3-carboxylate
• 别名: ethyl 3-(3-chlorobenzyl)-1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.526045
• LogD (pH = 7.4): 3.5260577
• Log P: 3.526058
• 摩尔折射率: 120.3292 cm^3
• 极化性: 41.67882 Å^3
• 极化表面积: 64.43 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: 4.13
• LOG S: -2.99
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4