3-methyl-1-[(4-methylphenyl)methyl]-4-(5-methylpyrazine-2-carbonyl)piperazin-2-one

• ChemBase编号: 783441
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: N1(C(=O)c2ncc(nc2)C)C(C(=O)N(CC1)Cc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(C(C1=O)C)C(=O)c1ncc(nc1)C
• InChI: InChI=1S/C19H22N4O2/c1-13-4-6-16(7-5-13)12-22-8-9-23(15(3)18(22)24)19(25)17-11-20-14(2)10-21-17/h4-7,10-11,15H,8-9,12H2,1-3H3
• InChIKey: CYDHDEJLHNASBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[(4-methylphenyl)methyl]-4-(5-methylpyrazine-2-carbonyl)piperazin-2-one
• IUPAC传统名: 3-methyl-1-[(4-methylphenyl)methyl]-4-(5-methylpyrazine-2-carbonyl)piperazin-2-one
• 别名: 3-methyl-1-(4-methylbenzyl)-4-[(5-methylpyrazin-2-yl)carbonyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 19.576664
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.106639
• LogD (pH = 7.4): 1.1066405
• Log P: 1.1066405
• 摩尔折射率: 94.7144 cm^3
• 极化性: 36.03437 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.58
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3