3-({4-[(trimethylpyrimidin-4-yl)amino]piperidin-1-yl}methyl)phenol

• ChemBase编号: 563503
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(nc(nc(c1C)C)C)NC1CCN(Cc2cc(O)ccc2)CC1
• Canonical SMILES: Oc1cccc(c1)CN1CCC(CC1)Nc1nc(C)nc(c1C)C
• InChI: InChI=1S/C19H26N4O/c1-13-14(2)20-15(3)21-19(13)22-17-7-9-23(10-8-17)12-16-5-4-6-18(24)11-16/h4-6,11,17,24H,7-10,12H2,1-3H3,(H,20,21,22)
• InChIKey: CNCYGBMAUQBSKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[(trimethylpyrimidin-4-yl)amino]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 3-({4-[(trimethylpyrimidin-4-yl)amino]piperidin-1-yl}methyl)phenol
• 别名: 3-({4-[(2,5,6-trimethylpyrimidin-4-yl)amino]piperidin-1-yl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 9.441316
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.84584635
• LogD (pH = 7.4): 2.1072738
• Log P: 2.7281888
• 摩尔折射率: 99.5313 cm^3
• 极化性: 37.011833 Å^3
• 极化表面积: 61.28 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: 2
• Log P: 2.82
• LOG S: -2.5
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 4