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

• ChemBase编号: 824541
• 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)OC)OC)CC1)c1c(C)cccc1
• Canonical SMILES: COc1cc(CCC(=O)N2CCN(C(=O)C2)c2ccccc2C)ccc1OC
• InChI: InChI=1S/C22H26N2O4/c1-16-6-4-5-7-18(16)24-13-12-23(15-22(24)26)21(25)11-9-17-8-10-19(27-2)20(14-17)28-3/h4-8,10,14H,9,11-13,15H2,1-3H3
• InChIKey: HHWLSUMOHMNTHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.301282
• 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: 41.292793 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