2-[4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-5-methylpyrazine

• ChemBase编号: 515778
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: N1(C(=O)c2ncc(nc2)C)C(CN(c2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)C(=O)c1cnc(cn1)C
• InChI: InChI=1S/C18H22N4O2/c1-13-10-20-15(11-19-13)18(23)22-9-8-21(12-14(22)2)16-6-4-5-7-17(16)24-3/h4-7,10-11,14H,8-9,12H2,1-3H3
• InChIKey: YEXQEKPPDKMCRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-5-methylpyrazine
• IUPAC传统名: 2-[4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-5-methylpyrazine
• 别名: 2-{[4-(2-methoxyphenyl)-2-methyl-1-piperazinyl]carbonyl}-5-methylpyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3498979
• LogD (pH = 7.4): 1.3502529
• Log P: 1.3502574
• 摩尔折射率: 92.2661 cm^3
• 极化性: 34.8804 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 1.04
• LOG S: -2.47
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3