ethyl 3-[(3-chlorophenyl)methyl]-1-(1H-pyrazole-4-carbonyl)piperidine-3-carboxylate

• ChemBase编号: 729985
• 分子式: C19H22ClN3O3
• 平均质量: 375.84928
• 单一同位素质量: 375.13496926
• SMILES: C1(CN(C(=O)c2c[nH]nc2)CCC1)(C(=O)OCC)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1c[nH]nc1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C19H22ClN3O3/c1-2-26-18(25)19(10-14-5-3-6-16(20)9-14)7-4-8-23(13-19)17(24)15-11-21-22-12-15/h3,5-6,9,11-12H,2,4,7-8,10,13H2,1H3,(H,21,22)
• InChIKey: ZODJKQULMZCUCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-chlorophenyl)methyl]-1-(1H-pyrazole-4-carbonyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-chlorophenyl)methyl]-1-(1H-pyrazole-4-carbonyl)piperidine-3-carboxylate
• 别名: ethyl 3-(3-chlorobenzyl)-1-(1H-pyrazol-4-ylcarbonyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 9.971405
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0455403
• LogD (pH = 7.4): 3.0444188
• Log P: 3.045574
• 摩尔折射率: 100.3646 cm^3
• 极化性: 38.08943 Å^3
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.71
• LOG S: -3.24
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 4