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

• ChemBase编号: 664107
• 分子式: C25H33N5O3
• 平均质量: 451.56122
• 单一同位素质量: 451.25833994
• SMILES: C(C1N(Cc2c(c(c(cc2)OC)C)C)CCNC1=O)C(=O)N1CCN(c2ncccc2)CC1
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCNC(=O)C1CC(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C25H33N5O3/c1-18-19(2)22(33-3)8-7-20(18)17-30-11-10-27-25(32)21(30)16-24(31)29-14-12-28(13-15-29)23-6-4-5-9-26-23/h4-9,21H,10-17H2,1-3H3,(H,27,32)
• InChIKey: IAGGCGVFKQAASI-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-(pyridin-2-yl)piperazin-1-yl]ethyl}piperazin-2-one
• IUPAC传统名: 4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-{2-oxo-2-[4-(pyridin-2-yl)piperazin-1-yl]ethyl}piperazin-2-one
• 别名: 4-(4-methoxy-2,3-dimethylbenzyl)-3-{2-oxo-2-[4-(2-pyridinyl)-1-piperazinyl]ethyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.905594
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.24022423
• LogD (pH = 7.4): 2.0905387
• Log P: 2.1893926
• 摩尔折射率: 128.8309 cm^3
• 极化性: 48.95705 Å^3
• 极化表面积: 78.01 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: 5
• 质子供体: 1
• Log P: 2.18
• LOG S: -2.39
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5