1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine

• ChemBase编号: 693323
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: n1c(noc1CN1CCN(CC1)C/C=C/c1ccccc1)C1CC1
• Canonical SMILES: C(=C\c1ccccc1)/CN1CCN(CC1)Cc1onc(n1)C1CC1
• InChI: InChI=1S/C19H24N4O/c1-2-5-16(6-3-1)7-4-10-22-11-13-23(14-12-22)15-18-20-19(21-24-18)17-8-9-17/h1-7,17H,8-15H2/b7-4+
• InChIKey: OQXWMZNXLUZHDN-QPJJXVBHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine
• IUPAC传统名: 1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine
• 别名: 1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-4-[(2E)-3-phenyl-2-propen-1-yl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7544824
• LogD (pH = 7.4): 3.196964
• Log P: 3.379823
• 摩尔折射率: 97.5487 cm^3
• 极化性: 36.635857 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: 2.77
• LOG S: -1.87
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6