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

• ChemBase编号: 502576
• 分子式: C21H26FN3O3
• 平均质量: 387.4478432
• 单一同位素质量: 387.19581993
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CC(C(=O)OCC)(Cc2c(F)cccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cc(nn1C)C)Cc1ccccc1F
• InChI: InChI=1S/C21H26FN3O3/c1-4-28-20(27)21(13-16-8-5-6-9-17(16)22)10-7-11-25(14-21)19(26)18-12-15(2)23-24(18)3/h5-6,8-9,12H,4,7,10-11,13-14H2,1-3H3
• InChIKey: QLZNHJCMKVIBLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7591584
• LogD (pH = 7.4): 2.759277
• Log P: 2.7592785
• 摩尔折射率: 115.4612 cm^3
• 极化性: 39.41155 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: -4.77
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4