2-{4-[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]piperazin-1-yl}phenol

• ChemBase编号: 402228
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(nc(ncc1CC)C)N1CCC(N2CCN(c3c(O)cccc3)CC2)CC1
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)N1CCN(CC1)c1ccccc1O)C
• InChI: InChI=1S/C22H31N5O/c1-3-18-16-23-17(2)24-22(18)27-10-8-19(9-11-27)25-12-14-26(15-13-25)20-6-4-5-7-21(20)28/h4-7,16,19,28H,3,8-15H2,1-2H3
• InChIKey: CFMAWLUEOABBRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]piperazin-1-yl}phenol
• IUPAC传统名: 2-{4-[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]piperazin-1-yl}phenol
• 别名: 2-{4-[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]piperazin-1-yl}phenol

理论计算性质

JChem

• Acid pKa: 10.201445
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7955094
• LogD (pH = 7.4): 3.1571767
• Log P: 3.8818667
• 摩尔折射率: 115.7116 cm^3
• 极化性: 43.028557 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.04
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4