4-[(2,4-dimethoxyphenyl)methyl]-1-(3-methoxyphenyl)-6-methylpiperazin-2-one

• ChemBase编号: 567591
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: N1(C(=O)CN(CC1C)Cc1c(cc(cc1)OC)OC)c1cc(OC)ccc1
• Canonical SMILES: COc1ccc(c(c1)OC)CN1CC(C)N(C(=O)C1)c1cccc(c1)OC
• InChI: InChI=1S/C21H26N2O4/c1-15-12-22(13-16-8-9-19(26-3)11-20(16)27-4)14-21(24)23(15)17-6-5-7-18(10-17)25-2/h5-11,15H,12-14H2,1-4H3
• InChIKey: XRMOUIKFOBWSPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,4-dimethoxyphenyl)methyl]-1-(3-methoxyphenyl)-6-methylpiperazin-2-one
• IUPAC传统名: 4-[(2,4-dimethoxyphenyl)methyl]-1-(3-methoxyphenyl)-6-methylpiperazin-2-one
• 别名: 4-(2,4-dimethoxybenzyl)-1-(3-methoxyphenyl)-6-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.505081
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1155422
• LogD (pH = 7.4): 2.4563768
• Log P: 2.46303
• 摩尔折射率: 103.9179 cm^3
• 极化性: 40.514645 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.6
• LOG S: -2.01
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 3