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

• ChemBase编号: 478712
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(C(=O)CN(C(C1)C)Cc1cc(cc(c1)OC)OC)c1ccc(cc1)C
• Canonical SMILES: COc1cc(CN2CC(=O)N(CC2C)c2ccc(cc2)C)cc(c1)OC
• InChI: InChI=1S/C21H26N2O3/c1-15-5-7-18(8-6-15)23-12-16(2)22(14-21(23)24)13-17-9-19(25-3)11-20(10-17)26-4/h5-11,16H,12-14H2,1-4H3
• InChIKey: QMZXSJPJFOCEHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.526543
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6834886
• LogD (pH = 7.4): 3.1242654
• Log P: 3.1341228
• 摩尔折射率: 102.4959 cm^3
• 极化性: 39.761635 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: 3.29
• LOG S: -4.59
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5