ethyl 1-(1-ethyl-1H-pyrazole-4-carbonyl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 458889
• 分子式: C21H26FN3O3
• 平均质量: 387.4478432
• 单一同位素质量: 387.19581993
• SMILES: c1(C(=O)N2CC(C(=O)OCC)(Cc3c(F)cccc3)CCC2)cn(nc1)CC
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cnn(c1)CC)Cc1ccccc1F
• InChI: InChI=1S/C21H26FN3O3/c1-3-25-14-17(13-23-25)19(26)24-11-7-10-21(15-24,20(27)28-4-2)12-16-8-5-6-9-18(16)22/h5-6,8-9,13-14H,3-4,7,10-12,15H2,1-2H3
• InChIKey: ATYKNHBRKXNUAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1-ethyl-1H-pyrazole-4-carbonyl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(1-ethylpyrazole-4-carbonyl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-[(1-ethyl-1H-pyrazol-4-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): 3.0647023
• LogD (pH = 7.4): 3.0647151
• Log P: 3.0647151
• 摩尔折射率: 115.7408 cm^3
• 极化性: 39.48713 Å^3
• 极化表面积: 64.43 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: 5
• 质子供体: 0
• Log P: 3.56
• LOG S: -3.81
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4