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

• ChemBase编号: 542529
• 分子式: C21H28ClN3O2
• 平均质量: 389.91892
• 单一同位素质量: 389.18700483
• SMILES: C1(C(=O)OCC)(CN(Cc2cn(nc2)CC)CCC1)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cnn(c1)CC)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H28ClN3O2/c1-3-25-15-18(13-23-25)14-24-10-6-9-21(16-24,20(26)27-4-2)12-17-7-5-8-19(22)11-17/h5,7-8,11,13,15H,3-4,6,9-10,12,14,16H2,1-2H3
• InChIKey: WVAMUFPAQCTYQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-chlorophenyl)methyl]-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-chlorophenyl)methyl]-1-[(1-ethylpyrazol-4-yl)methyl]piperidine-3-carboxylate
• 别名: ethyl 3-(3-chlorobenzyl)-1-[(1-ethyl-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): 1.4047468
• LogD (pH = 7.4): 3.1727722
• Log P: 4.169462
• 摩尔折射率: 120.0001 cm^3
• 极化性: 42.17102 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: 4.79
• LOG S: -3.75
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5