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

• ChemBase编号: 368822
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(N2CCN(Cc3c4c(c(cc3)OC)cccc4)CC2)c(=O)[nH]ccn1
• Canonical SMILES: COc1ccc(c2c1cccc2)CN1CCN(CC1)c1ncc[nH]c1=O
• InChI: InChI=1S/C20H22N4O2/c1-26-18-7-6-15(16-4-2-3-5-17(16)18)14-23-10-12-24(13-11-23)19-20(25)22-9-8-21-19/h2-9H,10-14H2,1H3,(H,22,25)
• InChIKey: CNJSKXMJXKQRIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(4-methoxynaphthalen-1-yl)methyl]piperazin-1-yl}-1,2-dihydropyrazin-2-one
• IUPAC传统名: 3-{4-[(4-methoxynaphthalen-1-yl)methyl]piperazin-1-yl}-1H-pyrazin-2-one
• 别名: 3-{4-[(4-methoxy-1-naphthyl)methyl]piperazin-1-yl}pyrazin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.46414
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7402774
• LogD (pH = 7.4): 1.0281007
• Log P: 1.7692671
• 摩尔折射率: 101.1096 cm^3
• 极化性: 39.829857 Å^3
• 极化表面积: 57.17 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: 1.35
• LOG S: -2.91
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4