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

• ChemBase编号: 379676
• 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(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)c1ccc(cc1)c1n[nH]cn1
• InChI: InChI=1S/C22H23FN4O/c23-20-11-5-16(6-12-20)3-4-17-2-1-13-27(14-17)22(28)19-9-7-18(8-10-19)21-24-15-25-26-21/h5-12,15,17H,1-4,13-14H2,(H,24,25,26)
• InChIKey: LLEWKUBDZFUWLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-fluorophenyl)ethyl]-1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine
• IUPAC传统名: 3-[2-(4-fluorophenyl)ethyl]-1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine
• 别名: 3-[2-(4-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: 40.690495 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