4-[(4-methoxy-3-methylphenyl)methyl]-3-{2-oxo-2-[4-(pyrazin-2-yl)piperazin-1-yl]ethyl}piperazin-2-one

• ChemBase编号: 554064
• 分子式: C23H30N6O3
• 平均质量: 438.5227
• 单一同位素质量: 438.23793885
• SMILES: C(C1N(Cc2cc(c(cc2)OC)C)CCNC1=O)C(=O)N1CCN(c2nccnc2)CC1
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)N1CCN(CC1)c1nccnc1
• InChI: InChI=1S/C23H30N6O3/c1-17-13-18(3-4-20(17)32-2)16-29-8-7-26-23(31)19(29)14-22(30)28-11-9-27(10-12-28)21-15-24-5-6-25-21/h3-6,13,15,19H,7-12,14,16H2,1-2H3,(H,26,31)
• InChIKey: VJSYAHFYBGWJTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methoxy-3-methylphenyl)methyl]-3-{2-oxo-2-[4-(pyrazin-2-yl)piperazin-1-yl]ethyl}piperazin-2-one
• IUPAC传统名: 4-[(4-methoxy-3-methylphenyl)methyl]-3-{2-oxo-2-[4-(pyrazin-2-yl)piperazin-1-yl]ethyl}piperazin-2-one
• 别名: 4-(4-methoxy-3-methylbenzyl)-3-{2-oxo-2-[4-(2-pyrazinyl)-1-piperazinyl]ethyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.766479
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.40061897
• LogD (pH = 7.4): 0.42545938
• Log P: 0.45829883
• 摩尔折射率: 121.6328 cm^3
• 极化性: 46.3147 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.01
• LOG S: -1.88
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 5