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

• ChemBase编号: 530605
• 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(c(cc1)OC)OC)c1cc(ccc1)C
• Canonical SMILES: COc1cc(ccc1OC)CN1CC(=O)N(CC1C)c1cccc(c1)C
• InChI: InChI=1S/C21H26N2O3/c1-15-6-5-7-18(10-15)23-12-16(2)22(14-21(23)24)13-17-8-9-19(25-3)20(11-17)26-4/h5-11,16H,12-14H2,1-4H3
• InChIKey: KJJMVPKZPGAHTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.52309
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6711848
• LogD (pH = 7.4): 3.1238317
• Log P: 3.1341228
• 摩尔折射率: 102.4959 cm^3
• 极化性: 39.76357 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: 3.32
• LOG S: -4.62
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5