1-(4-benzoylpiperazin-1-yl)-3-(3-methoxy-4-methylphenyl)propan-1-one

• ChemBase编号: 492935
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: C(=O)(N1CCN(C(=O)CCc2cc(c(cc2)C)OC)CC1)c1ccccc1
• Canonical SMILES: COc1cc(CCC(=O)N2CCN(CC2)C(=O)c2ccccc2)ccc1C
• InChI: InChI=1S/C22H26N2O3/c1-17-8-9-18(16-20(17)27-2)10-11-21(25)23-12-14-24(15-13-23)22(26)19-6-4-3-5-7-19/h3-9,16H,10-15H2,1-2H3
• InChIKey: HJRUFOCUYGQDTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-benzoylpiperazin-1-yl)-3-(3-methoxy-4-methylphenyl)propan-1-one
• IUPAC传统名: 1-(4-benzoylpiperazin-1-yl)-3-(3-methoxy-4-methylphenyl)propan-1-one
• 别名: 1-benzoyl-4-[3-(3-methoxy-4-methylphenyl)propanoyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9799106
• LogD (pH = 7.4): 2.9799109
• Log P: 2.9799109
• 摩尔折射率: 106.0784 cm^3
• 极化性: 40.4054 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.32
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5