ethyl 3-[(2-methylphenyl)methyl]-1-(1H-pyrazol-3-ylmethyl)piperidine-3-carboxylate

• ChemBase编号: 439516
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: C1(C(=O)OCC)(Cc2c(C)cccc2)CN(Cc2n[nH]cc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cc[nH]n1)Cc1ccccc1C
• InChI: InChI=1S/C20H27N3O2/c1-3-25-19(24)20(13-17-8-5-4-7-16(17)2)10-6-12-23(15-20)14-18-9-11-21-22-18/h4-5,7-9,11H,3,6,10,12-15H2,1-2H3,(H,21,22)
• InChIKey: MNZXVACXFGPFKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2-methylphenyl)methyl]-1-(1H-pyrazol-3-ylmethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2-methylphenyl)methyl]-1-(1H-pyrazol-3-ylmethyl)piperidine-3-carboxylate
• 别名: ethyl 3-(2-methylbenzyl)-1-(1H-pyrazol-3-ylmethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.190962
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5414332
• LogD (pH = 7.4): 3.2334297
• Log P: 3.679827
• 摩尔折射率: 99.7497 cm^3
• 极化性: 38.47052 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: 3.98
• LOG S: -2.89
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5