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

• ChemBase编号: 752356
• 分子式: C22H23FN4O
• 平均质量: 378.4426232
• 单一同位素质量: 378.1855896
• SMILES: N1(C(=O)c2ccc(c3nc[nH]n3)cc2)CC(CCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cn1)N1CCCC(C1)CCc1ccccc1F
• InChI: InChI=1S/C22H23FN4O/c23-20-6-2-1-5-17(20)8-7-16-4-3-13-27(14-16)22(28)19-11-9-18(10-12-19)21-24-15-25-26-21/h1-2,5-6,9-12,15-16H,3-4,7-8,13-14H2,(H,24,25,26)
• InChIKey: OJLSIXKIFVJEIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.440673
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5326104
• LogD (pH = 7.4): 4.5288377
• Log P: 4.532702
• 摩尔折射率: 119.3294 cm^3
• 极化性: 40.692245 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.88
• LOG S: -5.27
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5