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

• ChemBase编号: 537889
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(cn(nc1)CC)CN1CCC(C(=O)OCC)(Cc2ccccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cnn(c1)CC)Cc1ccccc1
• InChI: InChI=1S/C21H29N3O2/c1-3-24-17-19(15-22-24)16-23-12-10-21(11-13-23,20(25)26-4-2)14-18-8-6-5-7-9-18/h5-9,15,17H,3-4,10-14,16H2,1-2H3
• InChIKey: SDFACUQEXFTIDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.259467
• LogD (pH = 7.4): 2.9552076
• Log P: 3.4095101
• 摩尔折射率: 115.3493 cm^3
• 极化性: 40.308743 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: 3.29
• LOG S: -3.24
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5