ethyl 1-(3-acetyl-1H-pyrazole-5-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 336031
• 分子式: C22H27N3O4
• 平均质量: 397.46748
• 单一同位素质量: 397.20015636
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)N1CC(C(=O)OCC)(Cc2c(C)cccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1[nH]nc(c1)C(=O)C)Cc1ccccc1C
• InChI: InChI=1S/C22H27N3O4/c1-4-29-21(28)22(13-17-9-6-5-8-15(17)2)10-7-11-25(14-22)20(27)19-12-18(16(3)26)23-24-19/h5-6,8-9,12H,4,7,10-11,13-14H2,1-3H3,(H,23,24)
• InChIKey: UIOPCRVYUYLQBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(3-acetyl-1H-pyrazole-5-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(5-acetyl-2H-pyrazole-3-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-[(3-acetyl-1H-pyrazol-5-yl)carbonyl]-3-(2-methylbenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 7.8371406
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8165045
• LogD (pH = 7.4): 2.687029
• Log P: 2.8184497
• 摩尔折射率: 110.5093 cm^3
• 极化性: 41.71618 Å^3
• 极化表面积: 92.36 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: 1
• Log P: 3.12
• LOG S: -4.36
• 极化表面积: 92.36 Å^2
• 可自由旋转的化学键: 5