ethyl 4-[(4-methoxyphenyl)methyl]-1-(1H-pyrazole-4-carbonyl)piperidine-4-carboxylate

• ChemBase编号: 822522
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: C(=O)(c1c[nH]nc1)N1CCC(C(=O)OCC)(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1c[nH]nc1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C20H25N3O4/c1-3-27-19(25)20(12-15-4-6-17(26-2)7-5-15)8-10-23(11-9-20)18(24)16-13-21-22-14-16/h4-7,13-14H,3,8-12H2,1-2H3,(H,21,22)
• InChIKey: CQERDGISGNWVBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-methoxyphenyl)methyl]-1-(1H-pyrazole-4-carbonyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-methoxyphenyl)methyl]-1-(1H-pyrazole-4-carbonyl)piperidine-4-carboxylate
• 别名: ethyl 4-(4-methoxybenzyl)-1-(1H-pyrazol-4-ylcarbonyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 9.973208
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.127917
• LogD (pH = 7.4): 2.1268
• Log P: 2.1279507
• 摩尔折射率: 102.177 cm^3
• 极化性: 38.725193 Å^3
• 极化表面积: 84.52 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: 5
• 质子供体: 1
• Log P: 1.93
• LOG S: -2.83
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 4