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

• ChemBase编号: 628122
• 分子式: C14H24N4O2
• 平均质量: 280.36596
• 单一同位素质量: 280.18992603
• SMILES: C1(=O)N(CCN(C1C)Cc1nnc(o1)CC)CC(C)C
• Canonical SMILES: CCc1nnc(o1)CN1CCN(C(=O)C1C)CC(C)C
• InChI: InChI=1S/C14H24N4O2/c1-5-12-15-16-13(20-12)9-17-6-7-18(8-10(2)3)14(19)11(17)4/h10-11H,5-9H2,1-4H3
• InChIKey: LOPOKJPJZGPQML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.50455445
• LogD (pH = 7.4): 0.5521429
• Log P: 0.5527846
• 摩尔折射率: 77.8902 cm^3
• 极化性: 29.488775 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.85
• LOG S: -2.83
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5