3-[2-(2,6-difluorophenyl)ethyl]-1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine

• ChemBase编号: 521370
• 分子式: C22H22F2N4O
• 平均质量: 396.4330864
• 单一同位素质量: 396.17616778
• SMILES: N1(C(=O)c2ccc(c3nc[nH]n3)cc2)CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cn1)N1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C22H22F2N4O/c23-19-4-1-5-20(24)18(19)11-6-15-3-2-12-28(13-15)22(29)17-9-7-16(8-10-17)21-25-14-26-27-21/h1,4-5,7-10,14-15H,2-3,6,11-13H2,(H,25,26,27)
• InChIKey: RFZXXNLHXBKNQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,6-difluorophenyl)ethyl]-1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine
• IUPAC传统名: 3-[2-(2,6-difluorophenyl)ethyl]-1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine
• 别名: 3-[2-(2,6-difluorophenyl)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): 4.679581
• LogD (pH = 7.4): 4.6758084
• Log P: 4.6796727
• 摩尔折射率: 119.5458 cm^3
• 极化性: 40.380928 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: 3.97
• LOG S: -5.48
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5