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

• ChemBase编号: 706854
• 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(cc(cc2)F)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)F)CCC1CCCN(C1)C(=O)c1ccc(cc1)c1n[nH]cn1
• InChI: InChI=1S/C22H22F2N4O/c23-19-10-9-16(20(24)12-19)4-3-15-2-1-11-28(13-15)22(29)18-7-5-17(6-8-18)21-25-14-26-27-21/h5-10,12,14-15H,1-4,11,13H2,(H,25,26,27)
• InChIKey: NGJGIYLKAVQVLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,4-difluorophenyl)ethyl]-1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine
• IUPAC传统名: 3-[2-(2,4-difluorophenyl)ethyl]-1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine
• 别名: 3-[2-(2,4-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: 40.37917 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