ethyl 4-[(2-chlorophenyl)methyl]-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]piperidine-4-carboxylate

• ChemBase编号: 743813
• 分子式: C20H25ClN4O3
• 平均质量: 404.8905
• 单一同位素质量: 404.16151836
• SMILES: C1(C(=O)OCC)(Cc2c(Cl)cccc2)CCN(C(=O)CCn2ncnc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)CCn1cncn1)Cc1ccccc1Cl
• InChI: InChI=1S/C20H25ClN4O3/c1-2-28-19(27)20(13-16-5-3-4-6-17(16)21)8-11-24(12-9-20)18(26)7-10-25-15-22-14-23-25/h3-6,14-15H,2,7-13H2,1H3
• InChIKey: UNKPWSZOMUWGAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3839931
• LogD (pH = 7.4): 2.384233
• Log P: 2.384236
• 摩尔折射率: 118.4365 cm^3
• 极化性: 41.11038 Å^3
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.44
• LOG S: -2.78
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 6