2-[4-(5,6-dimethylpyrimidin-4-yl)-1-(3-phenylpropyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 833839
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(N2CC(N(CC2)CCCc2ccccc2)CCO)c(c(ncn1)C)C
• Canonical SMILES: OCCC1CN(CCN1CCCc1ccccc1)c1ncnc(c1C)C
• InChI: InChI=1S/C21H30N4O/c1-17-18(2)22-16-23-21(17)25-13-12-24(20(15-25)10-14-26)11-6-9-19-7-4-3-5-8-19/h3-5,7-8,16,20,26H,6,9-15H2,1-2H3
• InChIKey: DSOBRWVLYFYCAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5,6-dimethylpyrimidin-4-yl)-1-(3-phenylpropyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(5,6-dimethylpyrimidin-4-yl)-1-(3-phenylpropyl)piperazin-2-yl]ethanol
• 别名: 2-[4-(5,6-dimethyl-4-pyrimidinyl)-1-(3-phenylpropyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921741
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.13439406
• LogD (pH = 7.4): 2.1644807
• Log P: 3.1314757
• 摩尔折射率: 107.9437 cm^3
• 极化性: 40.718216 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -3.26
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 7