1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-4-[(3-fluorophenyl)methyl]piperazine

• ChemBase编号: 833760
• 分子式: C21H23FN4O
• 平均质量: 366.4319232
• 单一同位素质量: 366.1855896
• SMILES: n1c(onc1Cc1ccccc1)CN1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)Cc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C21H23FN4O/c22-19-8-4-7-18(13-19)15-25-9-11-26(12-10-25)16-21-23-20(24-27-21)14-17-5-2-1-3-6-17/h1-8,13H,9-12,14-16H2
• InChIKey: KVPKGQUSYBDQCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-4-[(3-fluorophenyl)methyl]piperazine
• IUPAC传统名: 1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-4-[(3-fluorophenyl)methyl]piperazine
• 别名: 1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-4-(3-fluorobenzyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4947884
• LogD (pH = 7.4): 3.7907224
• Log P: 3.910274
• 摩尔折射率: 104.7692 cm^3
• 极化性: 39.404316 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.5
• LOG S: -2.16
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6