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

• ChemBase编号: 607883
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(N2CCN(Cc3cc(c(cc3)OC)COCC)CC2)c(=O)[nH]ccn1
• Canonical SMILES: CCOCc1cc(ccc1OC)CN1CCN(CC1)c1ncc[nH]c1=O
• InChI: InChI=1S/C19H26N4O3/c1-3-26-14-16-12-15(4-5-17(16)25-2)13-22-8-10-23(11-9-22)18-19(24)21-7-6-20-18/h4-7,12H,3,8-11,13-14H2,1-2H3,(H,21,24)
• InChIKey: HNBAOMBHVCPXQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.462719
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.75986904
• LogD (pH = 7.4): 0.77010745
• Log P: 1.012375
• 摩尔折射率: 100.9751 cm^3
• 极化性: 38.534107 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.39
• LOG S: -2.15
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 7