1-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 630900
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n1c(onc1c1ccccc1)N1CCC(C(=O)N2CCCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)C1CCN(CC1)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H22N4O2/c23-17(21-10-4-5-11-21)15-8-12-22(13-9-15)18-19-16(20-24-18)14-6-2-1-3-7-14/h1-3,6-7,15H,4-5,8-13H2
• InChIKey: FOGQNVWPMSZZTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-(1-pyrrolidinylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1515324
• LogD (pH = 7.4): 3.151534
• Log P: 3.151534
• 摩尔折射率: 103.5256 cm^3
• 极化性: 35.018337 Å^3
• 极化表面积: 62.47 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: 4
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.25
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3