ethyl 1-(3-acetyl-1H-pyrazole-5-carbonyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 538690
• 分子式: C21H24FN3O4
• 平均质量: 401.4313632
• 单一同位素质量: 401.17508448
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)N1CC(C(=O)OCC)(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1[nH]nc(c1)C(=O)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H24FN3O4/c1-3-29-20(28)21(12-15-5-7-16(22)8-6-15)9-4-10-25(13-21)19(27)18-11-17(14(2)26)23-24-18/h5-8,11H,3-4,9-10,12-13H2,1-2H3,(H,23,24)
• InChIKey: ATRREPSHJARJJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(3-acetyl-1H-pyrazole-5-carbonyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(5-acetyl-2H-pyrazole-3-carbonyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-[(3-acetyl-1H-pyrazol-5-yl)carbonyl]-3-(4-fluorobenzyl)-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): 2.445785
• LogD (pH = 7.4): 2.3163095
• Log P: 2.4477303
• 摩尔折射率: 105.6845 cm^3
• 极化性: 39.67755 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: 2.82
• LOG S: -3.59
• 极化表面积: 92.36 Å^2
• 可自由旋转的化学键: 5