3-{4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl}-6-methylpyridazine

• ChemBase编号: 481168
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: N1(c2nnc(cc2)C)CCN(Cc2c(cc(cc2)OC)OC)CC1
• Canonical SMILES: COc1cc(OC)ccc1CN1CCN(CC1)c1ccc(nn1)C
• InChI: InChI=1S/C18H24N4O2/c1-14-4-7-18(20-19-14)22-10-8-21(9-11-22)13-15-5-6-16(23-2)12-17(15)24-3/h4-7,12H,8-11,13H2,1-3H3
• InChIKey: UFDSMCDQNMTNJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl}-6-methylpyridazine
• IUPAC传统名: 3-{4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl}-6-methylpyridazine
• 别名: 3-[4-(2,4-dimethoxybenzyl)piperazin-1-yl]-6-methylpyridazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5110111
• LogD (pH = 7.4): 1.7630265
• Log P: 1.8659252
• 摩尔折射率: 96.6871 cm^3
• 极化性: 36.07861 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.77
• LOG S: -2.1
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 5