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

• ChemBase编号: 363899
• 分子式: C23H30FN3O3
• 平均质量: 415.5010032
• 单一同位素质量: 415.22712006
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CC(C(=O)OCC)(Cc2c(F)cccc2)CCC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCCC(C1)(Cc1ccccc1F)C(=O)OCC)C
• InChI: InChI=1S/C23H30FN3O3/c1-4-9-18-14-20(26(3)25-18)21(28)27-13-8-12-23(16-27,22(29)30-5-2)15-17-10-6-7-11-19(17)24/h6-7,10-11,14H,4-5,8-9,12-13,15-16H2,1-3H3
• InChIKey: NUXITNFKBNUHQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9042938
• LogD (pH = 7.4): 3.904382
• Log P: 3.9043832
• 摩尔折射率: 124.6891 cm^3
• 极化性: 43.07767 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.36
• LOG S: -5.68
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4