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

• ChemBase编号: 645170
• 分子式: C22H22F2N4O
• 平均质量: 396.4330864
• 单一同位素质量: 396.17616778
• SMILES: C(=O)(N1CC(CCc2c(cc(cc2)F)F)CCC1)c1c(c2nc[nH]n2)cccc1
• Canonical SMILES: Fc1ccc(c(c1)F)CCC1CCCN(C1)C(=O)c1ccccc1c1nc[nH]n1
• InChI: InChI=1S/C22H22F2N4O/c23-17-10-9-16(20(24)12-17)8-7-15-4-3-11-28(13-15)22(29)19-6-2-1-5-18(19)21-25-14-26-27-21/h1-2,5-6,9-10,12,14-15H,3-4,7-8,11,13H2,(H,25,26,27)
• InChIKey: DLKNHMSWUXEJIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.823828
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.6794314
• LogD (pH = 7.4): 4.6639094
• Log P: 4.6796727
• 摩尔折射率: 119.5458 cm^3
• 极化性: 40.38424 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: 2.99
• LOG S: -4.64
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5