4-[(2,3-dimethoxyphenyl)methyl]-5-methyl-1-(2-methylphenyl)piperazin-2-one

• ChemBase编号: 367425
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(C(=O)CN(Cc2c(c(OC)ccc2)OC)C(C1)C)c1c(C)cccc1
• Canonical SMILES: COc1c(cccc1OC)CN1CC(=O)N(CC1C)c1ccccc1C
• InChI: InChI=1S/C21H26N2O3/c1-15-8-5-6-10-18(15)23-12-16(2)22(14-20(23)24)13-17-9-7-11-19(25-3)21(17)26-4/h5-11,16H,12-14H2,1-4H3
• InChIKey: ZJUOWCAGTYZWRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,3-dimethoxyphenyl)methyl]-5-methyl-1-(2-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[(2,3-dimethoxyphenyl)methyl]-5-methyl-1-(2-methylphenyl)piperazin-2-one
• 别名: 4-(2,3-dimethoxybenzyl)-5-methyl-1-(2-methylphenyl)-2-piperazinone

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.32
• LOG S: -4.62
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.7778397
• LogD (pH = 7.4): 3.1272242
• Log P: 3.1341228
• 摩尔折射率: 102.4959 cm^3
• 极化性: 39.76437 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 17.521708
• 质子受体: 4