1-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)-2-phenylpiperazine

• ChemBase编号: 777798
• 分子式: C14H18N4O
• 平均质量: 258.31892
• 单一同位素质量: 258.14806122
• SMILES: c1(oc(nn1)C)N1CC(N(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCN(CC1c1ccccc1)c1nnc(o1)C
• InChI: InChI=1S/C14H18N4O/c1-11-15-16-14(19-11)18-9-8-17(2)13(10-18)12-6-4-3-5-7-12/h3-7,13H,8-10H2,1-2H3
• InChIKey: IRZAQKBDPPISBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)-2-phenylpiperazine
• IUPAC传统名: 1-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)-2-phenylpiperazine
• 别名: 1-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)-2-phenylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.23504671
• LogD (pH = 7.4): 1.2747984
• Log P: 1.5014039
• 摩尔折射率: 75.6591 cm^3
• 极化性: 27.934834 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.87
• LOG S: -1.35
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 2