1-(4-methoxyphenyl)-4-[4-(3-oxo-3,4-dihydropyrazin-2-yl)piperazin-1-yl]butane-1,4-dione

• ChemBase编号: 394946
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(N2CCN(C(=O)CCC(=O)c3ccc(cc3)OC)CC2)c(=O)[nH]ccn1
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(=O)N1CCN(CC1)c1ncc[nH]c1=O
• InChI: InChI=1S/C19H22N4O4/c1-27-15-4-2-14(3-5-15)16(24)6-7-17(25)22-10-12-23(13-11-22)18-19(26)21-9-8-20-18/h2-5,8-9H,6-7,10-13H2,1H3,(H,21,26)
• InChIKey: CDVLKNUOPLGCPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-4-[4-(3-oxo-3,4-dihydropyrazin-2-yl)piperazin-1-yl]butane-1,4-dione
• IUPAC传统名: 1-(4-methoxyphenyl)-4-[4-(3-oxo-4H-pyrazin-2-yl)piperazin-1-yl]butane-1,4-dione
• 别名: 3-{4-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperazin-1-yl}pyrazin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.462424
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.13892896
• LogD (pH = 7.4): -0.13902278
• Log P: -0.13868669
• 摩尔折射率: 99.0284 cm^3
• 极化性: 37.629482 Å^3
• 极化表面积: 91.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.17
• LOG S: -3.06
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 6