1-(4-methoxyphenyl)-6,6-dimethyl-4-(quinoxalin-5-ylmethyl)piperazin-2-one

• ChemBase编号: 417567
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: N1(C(=O)CN(CC1(C)C)Cc1c2nccnc2ccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C(=O)CN(CC1(C)C)Cc1cccc2c1nccn2
• InChI: InChI=1S/C22H24N4O2/c1-22(2)15-25(13-16-5-4-6-19-21(16)24-12-11-23-19)14-20(27)26(22)17-7-9-18(28-3)10-8-17/h4-12H,13-15H2,1-3H3
• InChIKey: LEQQZNWTJWGBCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-6,6-dimethyl-4-(quinoxalin-5-ylmethyl)piperazin-2-one
• IUPAC传统名: 1-(4-methoxyphenyl)-6,6-dimethyl-4-(quinoxalin-5-ylmethyl)piperazin-2-one
• 别名: 1-(4-methoxyphenyl)-6,6-dimethyl-4-(5-quinoxalinylmethyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.493708
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1815159
• LogD (pH = 7.4): 2.3094814
• Log P: 2.3847818
• 摩尔折射率: 107.0221 cm^3
• 极化性: 43.063103 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 4.25
• LOG S: -2.33
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3