ethyl 4-benzyl-1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidine-4-carboxylate

• ChemBase编号: 531074
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1([nH]nc(c1)C)CN1CCC(C(=O)OCC)(Cc2ccccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1[nH]nc(c1)C)Cc1ccccc1
• InChI: InChI=1S/C20H27N3O2/c1-3-25-19(24)20(14-17-7-5-4-6-8-17)9-11-23(12-10-20)15-18-13-16(2)21-22-18/h4-8,13H,3,9-12,14-15H2,1-2H3,(H,21,22)
• InChIKey: KYQNRJJJVACHKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-benzyl-1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-benzyl-1-[(5-methyl-2H-pyrazol-3-yl)methyl]piperidine-4-carboxylate
• 别名: ethyl 4-benzyl-1-[(3-methyl-1H-pyrazol-5-yl)methyl]-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.609177
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2145356
• LogD (pH = 7.4): 2.7412667
• Log P: 2.9803975
• 摩尔折射率: 99.8537 cm^3
• 极化性: 38.467213 Å^3
• 极化表面积: 58.22 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: 4
• 质子供体: 1
• Log P: 3.01
• LOG S: -3.5
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5