4-(2-{[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]amino}-1-hydroxyethyl)phenol

• ChemBase编号: 494292
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(N2CCC(NCC(c3ccc(cc3)O)O)CC2)nc(cc(n1)C)C
• Canonical SMILES: Oc1ccc(cc1)C(CNC1CCN(CC1)c1nc(C)cc(n1)C)O
• InChI: InChI=1S/C19H26N4O2/c1-13-11-14(2)22-19(21-13)23-9-7-16(8-10-23)20-12-18(25)15-3-5-17(24)6-4-15/h3-6,11,16,18,20,24-25H,7-10,12H2,1-2H3
• InChIKey: XUDWILWPQKRIHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]amino}-1-hydroxyethyl)phenol
• IUPAC传统名: 4-(2-{[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]amino}-1-hydroxyethyl)phenol
• 别名: 4-(2-{[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]amino}-1-hydroxyethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.134142
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.7524064
• LogD (pH = 7.4): -0.5239748
• Log P: 0.7942481
• 摩尔折射率: 98.9923 cm^3
• 极化性: 37.706177 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.23
• LOG S: -2.01
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5