2-(3-fluorophenyl)-1-{4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 444520
• 分子式: C22H23FN4O
• 平均质量: 378.4426232
• 单一同位素质量: 378.1855896
• SMILES: n1(c(nnc1)CC1CCN(C(=O)Cc2cc(F)ccc2)CC1)c1ccccc1
• Canonical SMILES: Fc1cccc(c1)CC(=O)N1CCC(CC1)Cc1nncn1c1ccccc1
• InChI: InChI=1S/C22H23FN4O/c23-19-6-4-5-18(13-19)15-22(28)26-11-9-17(10-12-26)14-21-25-24-16-27(21)20-7-2-1-3-8-20/h1-8,13,16-17H,9-12,14-15H2
• InChIKey: OJRIQQAZSZCLPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-1-{4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(3-fluorophenyl)-1-{4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}ethanone
• 别名: 1-[(3-fluorophenyl)acetyl]-4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7777333
• LogD (pH = 7.4): 2.778181
• Log P: 2.7781868
• 摩尔折射率: 118.1742 cm^3
• 极化性: 40.909195 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 4.08
• LOG S: -5.45
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5