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

• ChemBase编号: 336712
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: c1(n[nH]c(c1)C)C(=O)N1CC(C(=O)OCC)(Cc2c(F)cccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1n[nH]c(c1)C)Cc1ccccc1F
• InChI: InChI=1S/C20H24FN3O3/c1-3-27-19(26)20(12-15-7-4-5-8-16(15)21)9-6-10-24(13-20)18(25)17-11-14(2)22-23-17/h4-5,7-8,11H,3,6,9-10,12-13H2,1-2H3,(H,22,23)
• InChIKey: SUXQCYIVOVYBTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2-fluorophenyl)methyl]-1-(5-methyl-1H-pyrazole-3-carbonyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2-fluorophenyl)methyl]-1-(5-methyl-1H-pyrazole-3-carbonyl)piperidine-3-carboxylate
• 别名: ethyl 3-(2-fluorobenzyl)-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): 3.1696358
• LogD (pH = 7.4): 3.169509
• Log P: 3.169643
• 摩尔折射率: 100.5539 cm^3
• 极化性: 37.661156 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: 3.41
• LOG S: -4.28
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 4