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

• ChemBase编号: 400169
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: n1c(noc1CN1CC(N(CC1)C)c1ccccc1)C1CC1
• Canonical SMILES: CN1CCN(CC1c1ccccc1)Cc1onc(n1)C1CC1
• InChI: InChI=1S/C17H22N4O/c1-20-9-10-21(11-15(20)13-5-3-2-4-6-13)12-16-18-17(19-22-16)14-7-8-14/h2-6,14-15H,7-12H2,1H3
• InChIKey: XIKGTBXMZACJQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6060074
• LogD (pH = 7.4): 2.2975922
• Log P: 2.7330935
• 摩尔折射率: 86.9003 cm^3
• 极化性: 33.11409 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: 2.07
• LOG S: -1.08
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4