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

• ChemBase编号: 826408
• 分子式: C19H23ClN4O3
• 平均质量: 390.86392
• 单一同位素质量: 390.1458683
• SMILES: C(=O)(N1CCC(C(=O)OCC)(Cc2ccc(Cl)cc2)CC1)Cn1ncnc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)Cn1cncn1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C19H23ClN4O3/c1-2-27-18(26)19(11-15-3-5-16(20)6-4-15)7-9-23(10-8-19)17(25)12-24-14-21-13-22-24/h3-6,13-14H,2,7-12H2,1H3
• InChIKey: IPMSHPXQZLKMGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1470187
• LogD (pH = 7.4): 2.1472208
• Log P: 2.1472232
• 摩尔折射率: 113.7371 cm^3
• 极化性: 39.275024 Å^3
• 极化表面积: 77.32 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: 6
• 质子供体: 0
• Log P: 2.38
• LOG S: -2.35
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 5