3-({3-[(4,6-dimethylpyrimidin-2-yl)amino]piperidin-1-yl}methyl)phenol

• ChemBase编号: 587384
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(nc(cc(n1)C)C)NC1CN(Cc2cc(O)ccc2)CCC1
• Canonical SMILES: Oc1cccc(c1)CN1CCCC(C1)Nc1nc(C)cc(n1)C
• InChI: InChI=1S/C18H24N4O/c1-13-9-14(2)20-18(19-13)21-16-6-4-8-22(12-16)11-15-5-3-7-17(23)10-15/h3,5,7,9-10,16,23H,4,6,8,11-12H2,1-2H3,(H,19,20,21)
• InChIKey: HJQKZEFPQLSURY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.433238
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.02091963
• LogD (pH = 7.4): 1.7725012
• Log P: 2.1955914
• 摩尔折射率: 93.8689 cm^3
• 极化性: 35.248867 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: 3.37
• LOG S: -2.77
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 4