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

• ChemBase编号: 389349
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1c(onc1C)c1cnc(N2CCN(CC3OCCC3)CC2)cc1
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)N1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C17H23N5O2/c1-13-19-17(24-20-13)14-4-5-16(18-11-14)22-8-6-21(7-9-22)12-15-3-2-10-23-15/h4-5,11,15H,2-3,6-10,12H2,1H3
• InChIKey: UPVPGKVYLTYZML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-4-(oxolan-2-ylmethyl)piperazine
• IUPAC传统名: 1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-4-(oxolan-2-ylmethyl)piperazine
• 别名: 1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-4-(tetrahydrofuran-2-ylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.17072956
• LogD (pH = 7.4): 1.7833071
• Log P: 2.0960512
• 摩尔折射率: 103.2901 cm^3
• 极化性: 35.06543 Å^3
• 极化表面积: 67.52 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: 1.36
• LOG S: -1.76
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 4