ethyl 4-[(2-chlorophenyl)methyl]-1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidine-4-carboxylate

• ChemBase编号: 836991
• 分子式: C20H26ClN3O2
• 平均质量: 375.89234
• 单一同位素质量: 375.17135477
• SMILES: c1([nH]nc(c1)C)CN1CCC(C(=O)OCC)(Cc2c(Cl)cccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1[nH]nc(c1)C)Cc1ccccc1Cl
• InChI: InChI=1S/C20H26ClN3O2/c1-3-26-19(25)20(13-16-6-4-5-7-18(16)21)8-10-24(11-9-20)14-17-12-15(2)22-23-17/h4-7,12H,3,8-11,13-14H2,1-2H3,(H,22,23)
• InChIKey: BCLPMCKKRNPXQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(2-chlorophenyl)methyl]-1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(2-chlorophenyl)methyl]-1-[(5-methyl-2H-pyrazol-3-yl)methyl]piperidine-4-carboxylate
• 别名: ethyl 4-(2-chlorobenzyl)-1-[(3-methyl-1H-pyrazol-5-yl)methyl]-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.609177
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9094907
• LogD (pH = 7.4): 3.382732
• Log P: 3.5844421
• 摩尔折射率: 104.6585 cm^3
• 极化性: 40.33536 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: 3.73
• LOG S: -4.01
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5