ethyl 3-[(3-chlorophenyl)methyl]-1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)piperidine-3-carboxylate

• ChemBase编号: 692214
• 分子式: C21H26ClN3O3
• 平均质量: 403.90244
• 单一同位素质量: 403.16626939
• SMILES: c1(nn(c(c1)C)C)C(=O)N1CC(C(=O)OCC)(Cc2cc(Cl)ccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cc(n(n1)C)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H26ClN3O3/c1-4-28-20(27)21(13-16-7-5-8-17(22)12-16)9-6-10-25(14-21)19(26)18-11-15(2)24(3)23-18/h5,7-8,11-12H,4,6,9-10,13-14H2,1-3H3
• InChIKey: BANCLUZOADZTFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-chlorophenyl)methyl]-1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-chlorophenyl)methyl]-1-(1,5-dimethylpyrazole-3-carbonyl)piperidine-3-carboxylate
• 别名: ethyl 3-(3-chlorobenzyl)-1-[(1,5-dimethyl-1H-pyrazol-3-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): 3.7546577
• LogD (pH = 7.4): 3.7546616
• Log P: 3.7546618
• 摩尔折射率: 120.3583 cm^3
• 极化性: 41.606377 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.87
• LOG S: -4.8
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4