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

• ChemBase编号: 836989
• 分子式: C20H24ClN3O3
• 平均质量: 389.87586
• 单一同位素质量: 389.15061932
• SMILES: c1(C(=O)N2CC(C(=O)OCC)(Cc3cc(Cl)ccc3)CCC2)n(ncc1)C
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccnn1C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C20H24ClN3O3/c1-3-27-19(26)20(13-15-6-4-7-16(21)12-15)9-5-11-24(14-20)18(25)17-8-10-22-23(17)2/h4,6-8,10,12H,3,5,9,11,13-14H2,1-2H3
• InChIKey: AHVPWQGGTKKBSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-chlorophenyl)methyl]-1-(1-methyl-1H-pyrazole-5-carbonyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-chlorophenyl)methyl]-1-(2-methylpyrazole-3-carbonyl)piperidine-3-carboxylate
• 别名: ethyl 3-(3-chlorobenzyl)-1-[(1-methyl-1H-pyrazol-5-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): 3.0892363
• LogD (pH = 7.4): 3.089251
• Log P: 3.089251
• 摩尔折射率: 115.4581 cm^3
• 极化性: 39.84626 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: 3.6
• LOG S: -3.33
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4