3-[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]-6-methylpyridazine

• ChemBase编号: 691953
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: N1(c2nnc(cc2)C)C(CN(c2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1)C)c1ccc(nn1)C
• InChI: InChI=1S/C17H22N4O/c1-13-4-9-17(19-18-13)21-11-10-20(12-14(21)2)15-5-7-16(22-3)8-6-15/h4-9,14H,10-12H2,1-3H3
• InChIKey: BLVXDVZJGYAINO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]-6-methylpyridazine
• IUPAC传统名: 3-[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]-6-methylpyridazine
• 别名: 3-[4-(4-methoxyphenyl)-2-methyl-1-piperazinyl]-6-methylpyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5651095
• LogD (pH = 7.4): 2.6062763
• Log P: 2.6068184
• 摩尔折射率: 90.5286 cm^3
• 极化性: 33.175865 Å^3
• 极化表面积: 41.49 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: 3
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.14
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 3