1-[4-(4-fluorophenoxy)piperidin-1-yl]-2-(2-phenyl-1H-imidazol-1-yl)ethan-1-one

• ChemBase编号: 792908
• 分子式: C22H22FN3O2
• 平均质量: 379.4273832
• 单一同位素质量: 379.16960518
• SMILES: n1(c(ncc1)c1ccccc1)CC(=O)N1CCC(CC1)Oc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OC1CCN(CC1)C(=O)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C22H22FN3O2/c23-18-6-8-19(9-7-18)28-20-10-13-25(14-11-20)21(27)16-26-15-12-24-22(26)17-4-2-1-3-5-17/h1-9,12,15,20H,10-11,13-14,16H2
• InChIKey: XBBGMYXHUWPRRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-fluorophenoxy)piperidin-1-yl]-2-(2-phenyl-1H-imidazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-(4-fluorophenoxy)piperidin-1-yl]-2-(2-phenylimidazol-1-yl)ethanone
• 别名: 4-(4-fluorophenoxy)-1-[(2-phenyl-1H-imidazol-1-yl)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4541707
• LogD (pH = 7.4): 2.9978442
• Log P: 3.0165281
• 摩尔折射率: 114.9119 cm^3
• 极化性: 40.697865 Å^3
• 极化表面积: 47.36 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: 3.47
• LOG S: -4.93
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5