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

• ChemBase编号: 459634
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: C1(C(=O)OCC)(CN(Cc2[nH]nc(c2)C)CCC1)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1[nH]nc(c1)C)Cc1ccccc1
• InChI: InChI=1S/C20H27N3O2/c1-3-25-19(24)20(13-17-8-5-4-6-9-17)10-7-11-23(15-20)14-18-12-16(2)21-22-18/h4-6,8-9,12H,3,7,10-11,13-15H2,1-2H3,(H,21,22)
• InChIKey: MWQQNIOFPZEPMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.609163
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6203771
• LogD (pH = 7.4): 2.3896205
• Log P: 3.1363049
• 摩尔折射率: 99.6997 cm^3
• 极化性: 38.467205 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: 3.8
• LOG S: -3.35
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5