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

• ChemBase编号: 354039
• 分子式: C23H24FN3O3S
• 平均质量: 441.5183632
• 单一同位素质量: 441.15224086
• SMILES: c1(C(=O)N2CC(C(=O)OCC)(Cc3c(F)cccc3)CCC2)cc(n[nH]1)c1cscc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1[nH]nc(c1)c1ccsc1)Cc1ccccc1F
• InChI: InChI=1S/C23H24FN3O3S/c1-2-30-22(29)23(13-16-6-3-4-7-18(16)24)9-5-10-27(15-23)21(28)20-12-19(25-26-20)17-8-11-31-14-17/h3-4,6-8,11-12,14H,2,5,9-10,13,15H2,1H3,(H,25,26)
• InChIKey: LBXLAQJMVDJKCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2-fluorophenyl)methyl]-1-[3-(thiophen-3-yl)-1H-pyrazole-5-carbonyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2-fluorophenyl)methyl]-1-[5-(thiophen-3-yl)-2H-pyrazole-3-carbonyl]piperidine-3-carboxylate
• 别名: ethyl 3-(2-fluorobenzyl)-1-{[3-(3-thienyl)-1H-pyrazol-5-yl]carbonyl}-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 9.2407465
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3176603
• LogD (pH = 7.4): 4.3116813
• Log P: 4.31775
• 摩尔折射率: 117.5237 cm^3
• 极化性: 45.470005 Å^3
• 极化表面积: 75.29 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: 4
• 质子供体: 1
• Log P: 4.91
• LOG S: -6.51
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 5