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

• ChemBase编号: 390107
• 分子式: C20H25FN4O3
• 平均质量: 388.4359032
• 单一同位素质量: 388.1910689
• SMILES: C1(CN(C(=O)CCn2ncnc2)CCC1)(C(=O)OCC)Cc1ccc(F)cc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCn1ncnc1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H25FN4O3/c1-2-28-19(27)20(12-16-4-6-17(21)7-5-16)9-3-10-24(13-20)18(26)8-11-25-15-22-14-23-25/h4-7,14-15H,2-3,8-13H2,1H3
• InChIKey: AJBUWWBASHAAOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0785577
• LogD (pH = 7.4): 2.0787978
• Log P: 2.0788007
• 摩尔折射率: 113.6941 cm^3
• 极化性: 38.92101 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: 3.03
• LOG S: -3.24
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 6