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

• ChemBase编号: 858513
• 分子式: C21H26FN3O3
• 平均质量: 387.4478432
• 单一同位素质量: 387.19581993
• SMILES: c1(nn(c(c1)C)C)C(=O)N1CC(C(=O)OCC)(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1nn(c(c1)C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H26FN3O3/c1-4-28-20(27)21(13-16-6-8-17(22)9-7-16)10-5-11-25(14-21)19(26)18-12-15(2)24(3)23-18/h6-9,12H,4-5,10-11,13-14H2,1-3H3
• InChIKey: PVXLWTSPUQPJAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(1,5-dimethylpyrazole-3-carbonyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-[(1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-3-(4-fluorobenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.293315
• LogD (pH = 7.4): 3.293319
• Log P: 3.293319
• 摩尔折射率: 115.7699 cm^3
• 极化性: 39.415356 Å^3
• 极化表面积: 64.43 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: 5
• 质子供体: 0
• Log P: 3.3
• LOG S: -4.58
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4