4-(3,6-dimethylpyrazin-2-yl)-1-[(3-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 616347
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: N1(c2nc(cnc2C)C)CC(=O)N(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1=O)c1nc(C)cnc1C
• InChI: InChI=1S/C18H22N4O/c1-13-5-4-6-16(9-13)11-21-7-8-22(12-17(21)23)18-15(3)19-10-14(2)20-18/h4-6,9-10H,7-8,11-12H2,1-3H3
• InChIKey: WYOYQBGFKBLSGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,6-dimethylpyrazin-2-yl)-1-[(3-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-(3,6-dimethylpyrazin-2-yl)-1-[(3-methylphenyl)methyl]piperazin-2-one
• 别名: 4-(3,6-dimethyl-2-pyrazinyl)-1-(3-methylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.462057
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.687423
• LogD (pH = 7.4): 1.687899
• Log P: 1.6879051
• 摩尔折射率: 91.0543 cm^3
• 极化性: 34.247147 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.26
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3