ethyl 3-benzyl-1-(1-ethyl-1H-pyrazole-4-carbonyl)piperidine-3-carboxylate

• ChemBase编号: 313987
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(C(=O)N2CC(C(=O)OCC)(Cc3ccccc3)CCC2)cn(nc1)CC
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cnn(c1)CC)Cc1ccccc1
• InChI: InChI=1S/C21H27N3O3/c1-3-24-15-18(14-22-24)19(25)23-12-8-11-21(16-23,20(26)27-4-2)13-17-9-6-5-7-10-17/h5-7,9-10,14-15H,3-4,8,11-13,16H2,1-2H3
• InChIKey: BJGAJSLAFMHIEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-benzyl-1-(1-ethyl-1H-pyrazole-4-carbonyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-benzyl-1-(1-ethylpyrazole-4-carbonyl)piperidine-3-carboxylate
• 别名: ethyl 3-benzyl-1-[(1-ethyl-1H-pyrazol-4-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): 2.9220004
• LogD (pH = 7.4): 2.922013
• Log P: 2.9220133
• 摩尔折射率: 115.5244 cm^3
• 极化性: 39.788116 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: 3.42
• LOG S: -3.58
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4