3-{4-[3-(5-methylfuran-2-yl)butyl]piperazin-1-yl}-1,2-dihydropyrazin-2-one

• ChemBase编号: 636877
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(N2CCN(CCC(c3oc(cc3)C)C)CC2)c(=O)[nH]ccn1
• Canonical SMILES: Cc1ccc(o1)C(CCN1CCN(CC1)c1ncc[nH]c1=O)C
• InChI: InChI=1S/C17H24N4O2/c1-13(15-4-3-14(2)23-15)5-8-20-9-11-21(12-10-20)16-17(22)19-7-6-18-16/h3-4,6-7,13H,5,8-12H2,1-2H3,(H,19,22)
• InChIKey: PFFJHIPEGAEKIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[3-(5-methylfuran-2-yl)butyl]piperazin-1-yl}-1,2-dihydropyrazin-2-one
• IUPAC传统名: 3-{4-[3-(5-methylfuran-2-yl)butyl]piperazin-1-yl}-1H-pyrazin-2-one
• 别名: 3-{4-[3-(5-methyl-2-furyl)butyl]piperazin-1-yl}pyrazin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.463965
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3276101
• LogD (pH = 7.4): 0.43647325
• Log P: 1.1395648
• 摩尔折射率: 89.7184 cm^3
• 极化性: 33.88874 Å^3
• 极化表面积: 61.08 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: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.49
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 5