3-{4-[(2,3-difluoro-6-methoxyphenyl)methyl]piperazin-1-yl}-1,2-dihydropyrazin-2-one

• ChemBase编号: 350926
• 分子式: C16H18F2N4O2
• 平均质量: 336.3365264
• 单一同位素质量: 336.13978228
• SMILES: c1(c(c(ccc1OC)F)F)CN1CCN(c2c(=O)[nH]ccn2)CC1
• Canonical SMILES: COc1ccc(c(c1CN1CCN(CC1)c1ncc[nH]c1=O)F)F
• InChI: InChI=1S/C16H18F2N4O2/c1-24-13-3-2-12(17)14(18)11(13)10-21-6-8-22(9-7-21)15-16(23)20-5-4-19-15/h2-5H,6-10H2,1H3,(H,20,23)
• InChIKey: VYFNDIKZQOKWOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(2,3-difluoro-6-methoxyphenyl)methyl]piperazin-1-yl}-1,2-dihydropyrazin-2-one
• IUPAC传统名: 3-{4-[(2,3-difluoro-6-methoxyphenyl)methyl]piperazin-1-yl}-1H-pyrazin-2-one
• 别名: 3-[4-(2,3-difluoro-6-methoxybenzyl)piperazin-1-yl]pyrazin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.462451
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.485392
• LogD (pH = 7.4): 1.0498122
• Log P: 1.0651941
• 摩尔折射率: 85.0922 cm^3
• 极化性: 31.766273 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: 0.26
• LOG S: -3.19
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4