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

• ChemBase编号: 397545
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: N1(C(=O)CN(Cc2cc(cc(c2)OC)OC)CC1)c1c(C)cccc1
• Canonical SMILES: COc1cc(CN2CCN(C(=O)C2)c2ccccc2C)cc(c1)OC
• InChI: InChI=1S/C20H24N2O3/c1-15-6-4-5-7-19(15)22-9-8-21(14-20(22)23)13-16-10-17(24-2)12-18(11-16)25-3/h4-7,10-12H,8-9,13-14H2,1-3H3
• InChIKey: DCUBRDQLWGBKNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.531206
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4166167
• LogD (pH = 7.4): 2.7121153
• Log P: 2.7175477
• 摩尔折射率: 98.0771 cm^3
• 极化性: 37.920036 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.07
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5