2-[4-(5-fluoropyrimidin-2-yl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 758144
• 分子式: C20H27FN4O2
• 平均质量: 374.4523832
• 单一同位素质量: 374.21180434
• SMILES: c1(N2CC(N(Cc3c(c(c(cc3)OC)C)C)CC2)CCO)ncc(cn1)F
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)c1ncc(cn1)F
• InChI: InChI=1S/C20H27FN4O2/c1-14-15(2)19(27-3)5-4-16(14)12-24-7-8-25(13-18(24)6-9-26)20-22-10-17(21)11-23-20/h4-5,10-11,18,26H,6-9,12-13H2,1-3H3
• InChIKey: UYHDTFIAYCXDTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-fluoropyrimidin-2-yl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(5-fluoropyrimidin-2-yl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol
• 别名: 2-[4-(5-fluoro-2-pyrimidinyl)-1-(4-methoxy-2,3-dimethylbenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921721
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7190258
• LogD (pH = 7.4): 2.4084854
• Log P: 2.8496563
• 摩尔折射率: 105.3495 cm^3
• 极化性: 39.30233 Å^3
• 极化表面积: 61.72 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: 3.3
• LOG S: -3.74
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 6