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

• ChemBase编号: 827581
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(ncc(CN2CCN(Cc3c(CO)cccc3)CC2)cn1)OC
• Canonical SMILES: COc1ncc(cn1)CN1CCN(CC1)Cc1ccccc1CO
• InChI: InChI=1S/C18H24N4O2/c1-24-18-19-10-15(11-20-18)12-21-6-8-22(9-7-21)13-16-4-2-3-5-17(16)14-23/h2-5,10-11,23H,6-9,12-14H2,1H3
• InChIKey: STHFKLYGWQYYSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.946132
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.77847147
• LogD (pH = 7.4): 0.89886963
• Log P: 1.3164899
• 摩尔折射率: 95.1528 cm^3
• 极化性: 36.48088 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: 6
• 质子供体: 1
• Log P: 1.58
• LOG S: -1.94
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 6