1-(3-methoxyphenyl)-4-[(3-methylquinoxalin-2-yl)methyl]piperazin-2-one

• ChemBase编号: 371026
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: N1(C(=O)CN(Cc2nc3c(nc2C)cccc3)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C21H22N4O2/c1-15-20(23-19-9-4-3-8-18(19)22-15)13-24-10-11-25(21(26)14-24)16-6-5-7-17(12-16)27-2/h3-9,12H,10-11,13-14H2,1-2H3
• InChIKey: NXGGGDFELCQXNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxyphenyl)-4-[(3-methylquinoxalin-2-yl)methyl]piperazin-2-one
• IUPAC传统名: 1-(3-methoxyphenyl)-4-[(3-methylquinoxalin-2-yl)methyl]piperazin-2-one
• 别名: 1-(3-methoxyphenyl)-4-[(3-methylquinoxalin-2-yl)methyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 17.526144
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7997785
• LogD (pH = 7.4): 1.8990479
• Log P: 1.9004723
• 摩尔折射率: 102.0344 cm^3
• 极化性: 41.13994 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: 2.24
• LOG S: -3.75
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4