5-benzyl-4-(2,2-dimethylpropanoyl)-1-(3-methoxyphenyl)piperazin-2-one

• ChemBase编号: 665425
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: N1(C(=O)C(C)(C)C)C(CN(C(=O)C1)c1cc(OC)ccc1)Cc1ccccc1
• Canonical SMILES: COc1cccc(c1)N1CC(Cc2ccccc2)N(CC1=O)C(=O)C(C)(C)C
• InChI: InChI=1S/C23H28N2O3/c1-23(2,3)22(27)25-16-21(26)24(18-11-8-12-20(14-18)28-4)15-19(25)13-17-9-6-5-7-10-17/h5-12,14,19H,13,15-16H2,1-4H3
• InChIKey: DCMZHRBBIFVADS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-4-(2,2-dimethylpropanoyl)-1-(3-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 5-benzyl-4-(2,2-dimethylpropanoyl)-1-(3-methoxyphenyl)piperazin-2-one
• 别名: 5-benzyl-4-(2,2-dimethylpropanoyl)-1-(3-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.284692
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7366564
• LogD (pH = 7.4): 3.7366567
• Log P: 3.7366567
• 摩尔折射率: 108.9715 cm^3
• 极化性: 42.53037 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: 3.94
• LOG S: -5.34
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5