4-[3-(3-methoxy-4-methylphenyl)propanoyl]-1-(4-methoxyphenyl)piperazin-2-one

• ChemBase编号: 762909
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: N1(C(=O)CN(C(=O)CCc2cc(c(cc2)C)OC)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1=O)C(=O)CCc1ccc(c(c1)OC)C
• InChI: InChI=1S/C22H26N2O4/c1-16-4-5-17(14-20(16)28-3)6-11-21(25)23-12-13-24(22(26)15-23)18-7-9-19(27-2)10-8-18/h4-5,7-10,14H,6,11-13,15H2,1-3H3
• InChIKey: ISAQPDXVMCWXDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3-methoxy-4-methylphenyl)propanoyl]-1-(4-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-[3-(3-methoxy-4-methylphenyl)propanoyl]-1-(4-methoxyphenyl)piperazin-2-one
• 别名: 4-[3-(3-methoxy-4-methylphenyl)propanoyl]-1-(4-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.30849
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4988775
• LogD (pH = 7.4): 2.4988775
• Log P: 2.4988775
• 摩尔折射率: 107.0586 cm^3
• 极化性: 41.290802 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.44
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6