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

• ChemBase编号: 740386
• 分子式: C21H27FN4O3
• 平均质量: 402.4624832
• 单一同位素质量: 402.20671896
• SMILES: C1(CN(C(=O)CCCn2ncnc2)CCC1)(C(=O)OCC)Cc1c(F)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCCn1cncn1)Cc1ccccc1F
• InChI: InChI=1S/C21H27FN4O3/c1-2-29-20(28)21(13-17-7-3-4-8-18(17)22)10-6-11-25(14-21)19(27)9-5-12-26-16-23-15-24-26/h3-4,7-8,15-16H,2,5-6,9-14H2,1H3
• InChIKey: WEKUJFPHEHRAFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3672166
• LogD (pH = 7.4): 2.3674588
• Log P: 2.367462
• 摩尔折射率: 118.4491 cm^3
• 极化性: 40.751797 Å^3
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.13
• LOG S: -3.42
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 7