1-methyl-4-({5-[(1R,2R)-2-phenylcyclopropyl]-1,2,4-oxadiazol-3-yl}methyl)piperazine

• ChemBase编号: 477061
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: [C@H]1(c2nc(no2)CN2CCN(CC2)C)[C@@H](C1)c1ccccc1
• Canonical SMILES: CN1CCN(CC1)Cc1noc(n1)[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C17H22N4O/c1-20-7-9-21(10-8-20)12-16-18-17(22-19-16)15-11-14(15)13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3/t14-,15+/m0/s1
• InChIKey: OYFBUELMDSUQJY-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-({5-[(1R,2R)-2-phenylcyclopropyl]-1,2,4-oxadiazol-3-yl}methyl)piperazine
• IUPAC传统名: 1-methyl-4-({5-[(1R,2R)-2-phenylcyclopropyl]-1,2,4-oxadiazol-3-yl}methyl)piperazine
• 别名: 1-methyl-4-({5-[(1R*,2R*)-2-phenylcyclopropyl]-1,2,4-oxadiazol-3-yl}methyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.26856896
• LogD (pH = 7.4): 1.9655086
• Log P: 2.4116204
• 摩尔折射率: 87.2611 cm^3
• 极化性: 33.03935 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.29
• LOG S: -1.47
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4