(2-ethoxy-5-{[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl}phenyl)methanol

• ChemBase编号: 693199
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1c(N2CCN(Cc3cc(c(cc3)OCC)CO)CC2)nccc1OC
• Canonical SMILES: CCOc1ccc(cc1CO)CN1CCN(CC1)c1nccc(n1)OC
• InChI: InChI=1S/C19H26N4O3/c1-3-26-17-5-4-15(12-16(17)14-24)13-22-8-10-23(11-9-22)19-20-7-6-18(21-19)25-2/h4-7,12,24H,3,8-11,13-14H2,1-2H3
• InChIKey: CWPKFDJDISWEBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-ethoxy-5-{[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl}phenyl)methanol
• IUPAC传统名: (2-ethoxy-5-{[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl}phenyl)methanol
• 别名: (2-ethoxy-5-{[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.673584
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.8312803
• LogD (pH = 7.4): 2.1501212
• Log P: 2.2767313
• 摩尔折射率: 102.564 cm^3
• 极化性: 38.61522 Å^3
• 极化表面积: 70.95 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: 6
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.01
• 极化表面积: 70.95 Å^2
• 可自由旋转的化学键: 7