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

• ChemBase编号: 588537
• 分子式: C20H26ClN3O2
• 平均质量: 375.89234
• 单一同位素质量: 375.17135477
• SMILES: C1(C(=O)OCC)(CN(Cc2[nH]nc(c2)C)CCC1)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1[nH]nc(c1)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C20H26ClN3O2/c1-3-26-19(25)20(12-16-6-4-7-17(21)11-16)8-5-9-24(14-20)13-18-10-15(2)22-23-18/h4,6-7,10-11H,3,5,8-9,12-14H2,1-2H3,(H,22,23)
• InChIKey: AETUDTDXXICRQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-chlorophenyl)methyl]-1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-chlorophenyl)methyl]-1-[(5-methyl-2H-pyrazol-3-yl)methyl]piperidine-3-carboxylate
• 别名: ethyl 3-(3-chlorobenzyl)-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): 1.3291272
• LogD (pH = 7.4): 3.0860922
• Log P: 3.7403495
• 摩尔折射率: 104.5045 cm^3
• 极化性: 40.332912 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: 4.51
• LOG S: -4.24
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5