4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-2-one

• ChemBase编号: 522340
• 分子式: C26H34N4O3
• 平均质量: 450.57316
• 单一同位素质量: 450.26309097
• SMILES: C(C1N(Cc2c(c(c(cc2)OC)C)C)CCNC1=O)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCNC(=O)C1CC(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C26H34N4O3/c1-19-20(2)24(33-3)10-9-21(19)18-30-12-11-27-26(32)23(30)17-25(31)29-15-13-28(14-16-29)22-7-5-4-6-8-22/h4-10,23H,11-18H2,1-3H3,(H,27,32)
• InChIKey: HEZCCIBDIAZNMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-2-one
• IUPAC传统名: 4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-2-one
• 别名: 4-(4-methoxy-2,3-dimethylbenzyl)-3-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.035683
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7268313
• LogD (pH = 7.4): 2.7556481
• Log P: 2.8126075
• 摩尔折射率: 130.6743 cm^3
• 极化性: 49.850914 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.12
• LOG S: -2.41
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5