1-(piperazin-1-yl)-2-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethan-1-one

• ChemBase编号: 588692
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: n1c(onc1c1ncccc1)C1N(CC(=O)N2CCNCC2)CCC1
• Canonical SMILES: O=C(N1CCNCC1)CN1CCCC1c1onc(n1)c1ccccn1
• InChI: InChI=1S/C17H22N6O2/c24-15(22-10-7-18-8-11-22)12-23-9-3-5-14(23)17-20-16(21-25-17)13-4-1-2-6-19-13/h1-2,4,6,14,18H,3,5,7-12H2
• InChIKey: HJWQDPODNPZCDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(piperazin-1-yl)-2-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethan-1-one
• IUPAC传统名: 1-(piperazin-1-yl)-2-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethanone
• 别名: 1-({2-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidinyl}acetyl)piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7042189
• LogD (pH = 7.4): -0.0333237
• Log P: 0.5733004
• 摩尔折射率: 103.1679 cm^3
• 极化性: 36.063965 Å^3
• 极化表面积: 87.39 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: 7
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.31
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 4