1-(4-methoxyphenyl)-5-methyl-4-(3-phenoxypropanoyl)piperazin-2-one

• ChemBase编号: 534513
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: N1(C(=O)CN(C(=O)CCOc2ccccc2)C(C1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)CCOc1ccccc1
• InChI: InChI=1S/C21H24N2O4/c1-16-14-23(17-8-10-18(26-2)11-9-17)21(25)15-22(16)20(24)12-13-27-19-6-4-3-5-7-19/h3-11,16H,12-15H2,1-2H3
• InChIKey: OFTXDNBEVFLRQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-5-methyl-4-(3-phenoxypropanoyl)piperazin-2-one
• IUPAC传统名: 1-(4-methoxyphenyl)-5-methyl-4-(3-phenoxypropanoyl)piperazin-2-one
• 别名: 1-(4-methoxyphenyl)-5-methyl-4-(3-phenoxypropanoyl)-2-piperazinone

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.296825
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0347102
• LogD (pH = 7.4): 2.0347102
• Log P: 2.0347102
• 摩尔折射率: 101.3116 cm^3
• 极化性: 39.529514 Å^3
• 极化表面积: 59.08 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 2.68
• LOG S: -4.17
• 极化表面积: 59.08 Å^2