4-(3-methoxy-2-methylbenzoyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 396341
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(C(=O)c2c(c(OC)ccc2)C)CC(=O)N(CC1C)c1ccc(cc1)C
• Canonical SMILES: COc1cccc(c1C)C(=O)N1CC(=O)N(CC1C)c1ccc(cc1)C
• InChI: InChI=1S/C21H24N2O3/c1-14-8-10-17(11-9-14)23-12-15(2)22(13-20(23)24)21(25)18-6-5-7-19(26-4)16(18)3/h5-11,15H,12-13H2,1-4H3
• InChIKey: STKXSDNTKLSFHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.283326
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.161811
• LogD (pH = 7.4): 3.161811
• Log P: 3.161811
• 摩尔折射率: 101.403 cm^3
• 极化性: 38.476242 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.14
• LOG S: -4.45
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3