6-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]piperazin-2-one

• ChemBase编号: 462787
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: n1c(noc1C1CCN(C(=O)C2NC(=O)CNC2)CC1)c1ccccc1
• Canonical SMILES: O=C(C1CNCC(=O)N1)N1CCC(CC1)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H21N5O3/c24-15-11-19-10-14(20-15)18(25)23-8-6-13(7-9-23)17-21-16(22-26-17)12-4-2-1-3-5-12/h1-5,13-14,19H,6-11H2,(H,20,24)
• InChIKey: OYJGAHITWQXCJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]piperazin-2-one
• IUPAC传统名: 6-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]piperazin-2-one
• 别名: 6-{[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]carbonyl}piperazin-2-one

理论计算性质

JChem

• Acid pKa: 10.711964
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.35193458
• LogD (pH = 7.4): 0.5091209
• Log P: 0.54568887
• 摩尔折射率: 105.2375 cm^3
• 极化性: 36.646667 Å^3
• 极化表面积: 100.36 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: 2
• Log P: 0.09
• LOG S: -3.18
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 3