1-(3-methoxyphenyl)-4-(2-methyl-2-phenylpropanoyl)piperazin-2-one

• ChemBase编号: 448016
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(C(=O)C(c2ccccc2)(C)C)CC(=O)N(c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)C(c1ccccc1)(C)C
• InChI: InChI=1S/C21H24N2O3/c1-21(2,16-8-5-4-6-9-16)20(25)22-12-13-23(19(24)15-22)17-10-7-11-18(14-17)26-3/h4-11,14H,12-13,15H2,1-3H3
• InChIKey: WCNQYRICARZSEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxyphenyl)-4-(2-methyl-2-phenylpropanoyl)piperazin-2-one
• IUPAC传统名: 1-(3-methoxyphenyl)-4-(2-methyl-2-phenylpropanoyl)piperazin-2-one
• 别名: 1-(3-methoxyphenyl)-4-(2-methyl-2-phenylpropanoyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.296909
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7975593
• LogD (pH = 7.4): 2.7975593
• Log P: 2.7975593
• 摩尔折射率: 100.0287 cm^3
• 极化性: 38.844284 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: 2.99
• LOG S: -4.32
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4