4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-methylphenyl)piperazin-2-one

• ChemBase编号: 499710
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: N1(C(=O)CN(Cc2nc(on2)C2CC2)CC1)c1c(C)cccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1C)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C17H20N4O2/c1-12-4-2-3-5-14(12)21-9-8-20(11-16(21)22)10-15-18-17(23-19-15)13-6-7-13/h2-5,13H,6-11H2,1H3
• InChIKey: KLQPZTYMIPDLJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-methylphenyl)piperazin-2-one
• 别名: 4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-methylphenyl)-2-piperazinone

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.2969644
• LogD (pH = 7.4): 2.3004532
• Log P: 2.300498
• 摩尔折射率: 87.1174 cm^3
• 极化性: 32.728992 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 17.52775
• 质子受体: 4

Provided by Chembridge

• 质子供体: 0
• Log P: 1.64
• LOG S: -2.88
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5