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

• ChemBase编号: 314480
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: n1c(noc1CN1CCN(CC1)C1CCCC1)c1ncccc1
• Canonical SMILES: C1CCC(C1)N1CCN(CC1)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C17H23N5O/c1-2-6-14(5-1)22-11-9-21(10-12-22)13-16-19-17(20-23-16)15-7-3-4-8-18-15/h3-4,7-8,14H,1-2,5-6,9-13H2
• InChIKey: AZSNAGBBNLMMDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.39779368
• LogD (pH = 7.4): 1.3826153
• Log P: 2.5042927
• 摩尔折射率: 99.8893 cm^3
• 极化性: 34.838917 Å^3
• 极化表面积: 58.29 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: 6
• 质子供体: 0
• Log P: 2.09
• LOG S: -0.94
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4