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

• ChemBase编号: 774022
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1c(onc1C)c1cc(N2CCN(CC2)C2CCOCC2)ncc1
• Canonical SMILES: Cc1noc(n1)c1ccnc(c1)N1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C17H23N5O2/c1-13-19-17(24-20-13)14-2-5-18-16(12-14)22-8-6-21(7-9-22)15-3-10-23-11-4-15/h2,5,12,15H,3-4,6-11H2,1H3
• InChIKey: JQOUTAJKRVQYRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-4-(oxan-4-yl)piperazine
• IUPAC传统名: 1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-4-(oxan-4-yl)piperazine
• 别名: 1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-4-(tetrahydro-2H-pyran-4-yl)piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.1058183
• LogD (pH = 7.4): 0.6840833
• Log P: 1.693563
• 摩尔折射率: 103.5109 cm^3
• 极化性: 35.069035 Å^3
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.18
• LOG S: -0.44
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 3