2-methoxy-3-[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]pyrazine

• ChemBase编号: 731017
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: N1(c2c(nccn2)OC)C(CN(c2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1)C)c1nccnc1OC
• InChI: InChI=1S/C17H22N4O2/c1-13-12-20(14-4-6-15(22-2)7-5-14)10-11-21(13)16-17(23-3)19-9-8-18-16/h4-9,13H,10-12H2,1-3H3
• InChIKey: BWVWENXGYPOIDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-3-[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]pyrazine
• IUPAC传统名: 2-methoxy-3-[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]pyrazine
• 别名: 2-methoxy-3-[4-(4-methoxyphenyl)-2-methyl-1-piperazinyl]pyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.6645896
• LogD (pH = 7.4): 2.6742082
• Log P: 2.6743321
• 摩尔折射率: 90.6936 cm^3
• 极化性: 33.93276 Å^3
• 极化表面积: 50.72 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: 4
• 质子供体: 0
• Log P: 3.28
• LOG S: -4.29
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 4