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

• ChemBase编号: 637928
• 分子式: C20H24ClN3O3
• 平均质量: 389.87586
• 单一同位素质量: 389.15061932
• SMILES: c1(n[nH]c(c1)C)C(=O)N1CC(C(=O)OCC)(Cc2cc(Cl)ccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1n[nH]c(c1)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C20H24ClN3O3/c1-3-27-19(26)20(12-15-6-4-7-16(21)11-15)8-5-9-24(13-20)18(25)17-10-14(2)22-23-17/h4,6-7,10-11H,3,5,8-9,12-13H2,1-2H3,(H,22,23)
• InChIKey: DXOCSGFLBJDFDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-chlorophenyl)methyl]-1-(5-methyl-1H-pyrazole-3-carbonyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-chlorophenyl)methyl]-1-(5-methyl-1H-pyrazole-3-carbonyl)piperidine-3-carboxylate
• 别名: ethyl 3-(3-chlorobenzyl)-1-[(5-methyl-1H-pyrazol-3-yl)carbonyl]-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 10.900611
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6309786
• LogD (pH = 7.4): 3.6308517
• Log P: 3.6309855
• 摩尔折射率: 105.1423 cm^3
• 极化性: 39.850494 Å^3
• 极化表面积: 75.29 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: 4
• 质子供体: 1
• Log P: 3.98
• LOG S: -4.72
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 4