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

• ChemBase编号: 719212
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(N2CCN(Cc3cc(c4oc(cc4)C)ccc3)CC2)c(=O)[nH]ccn1
• Canonical SMILES: Cc1ccc(o1)c1cccc(c1)CN1CCN(CC1)c1ncc[nH]c1=O
• InChI: InChI=1S/C20H22N4O2/c1-15-5-6-18(26-15)17-4-2-3-16(13-17)14-23-9-11-24(12-10-23)19-20(25)22-8-7-21-19/h2-8,13H,9-12,14H2,1H3,(H,22,25)
• InChIKey: ZLDYQIHNTPETCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.463127
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.30124518
• LogD (pH = 7.4): 1.3929838
• Log P: 1.8444949
• 摩尔折射率: 100.873 cm^3
• 极化性: 39.380043 Å^3
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.24
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 4