1-(2-methylphenyl)-4-(2-phenoxypropanoyl)piperazin-2-one

• ChemBase编号: 436747
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: N1(C(=O)CN(C(=O)C(Oc2ccccc2)C)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccccc1C)C(Oc1ccccc1)C
• InChI: InChI=1S/C20H22N2O3/c1-15-8-6-7-11-18(15)22-13-12-21(14-19(22)23)20(24)16(2)25-17-9-4-3-5-10-17/h3-11,16H,12-14H2,1-2H3
• InChIKey: FHPZMWAVVBKFEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylphenyl)-4-(2-phenoxypropanoyl)piperazin-2-one
• IUPAC传统名: 1-(2-methylphenyl)-4-(2-phenoxypropanoyl)piperazin-2-one
• 别名: 1-(2-methylphenyl)-4-(2-phenoxypropanoyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.292637
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6209793
• LogD (pH = 7.4): 2.6209793
• Log P: 2.6209793
• 摩尔折射率: 95.2653 cm^3
• 极化性: 36.930103 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.72
• LOG S: -3.99
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4