ethyl 3-benzyl-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidine-3-carboxylate

• ChemBase编号: 415790
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: C1(C(=O)OCC)(CN(Cc2cn(nc2)CC)CCC1)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cnn(c1)CC)Cc1ccccc1
• InChI: InChI=1S/C21H29N3O2/c1-3-24-16-19(14-22-24)15-23-12-8-11-21(17-23,20(25)26-4-2)13-18-9-6-5-7-10-18/h5-7,9-10,14,16H,3-4,8,11-13,15,17H2,1-2H3
• InChIKey: GBGDZSFJSITAON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-benzyl-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-benzyl-1-[(1-ethylpyrazol-4-yl)methyl]piperidine-3-carboxylate
• 别名: ethyl 3-benzyl-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.71081316
• LogD (pH = 7.4): 2.4661572
• Log P: 3.5654178
• 摩尔折射率: 115.1953 cm^3
• 极化性: 40.308735 Å^3
• 极化表面积: 47.36 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: 4.08
• LOG S: -3.01
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5