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

• ChemBase编号: 550578
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: n1c(noc1CN1CCN(Cc2ncccc2C)CC1)C1CC1
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)Cc1onc(n1)C1CC1
• InChI: InChI=1S/C17H23N5O/c1-13-3-2-6-18-15(13)11-21-7-9-22(10-8-21)12-16-19-17(20-23-16)14-4-5-14/h2-3,6,14H,4-5,7-12H2,1H3
• InChIKey: UGXIZEYYUFYYOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0291756
• LogD (pH = 7.4): 2.0436945
• Log P: 2.0975332
• 摩尔折射率: 89.5922 cm^3
• 极化性: 33.98514 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.19
• LOG S: -0.48
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5