{1-[6-(dimethylamino)pyrimidin-4-yl]piperidin-3-yl}methanol

• ChemBase编号: 342365
• 分子式: C12H20N4O
• 平均质量: 236.3134
• 单一同位素质量: 236.16371128
• SMILES: c1(N2CC(CO)CCC2)cc(ncn1)N(C)C
• Canonical SMILES: OCC1CCCN(C1)c1ncnc(c1)N(C)C
• InChI: InChI=1S/C12H20N4O/c1-15(2)11-6-12(14-9-13-11)16-5-3-4-10(7-16)8-17/h6,9-10,17H,3-5,7-8H2,1-2H3
• InChIKey: ASQXBFRTQTZJCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[6-(dimethylamino)pyrimidin-4-yl]piperidin-3-yl}methanol
• IUPAC传统名: {1-[6-(dimethylamino)pyrimidin-4-yl]piperidin-3-yl}methanol
• 别名: {1-[6-(dimethylamino)-4-pyrimidinyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.430691
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.092498675
• LogD (pH = 7.4): 1.1397054
• Log P: 1.2749553
• 摩尔折射率: 70.65 cm^3
• 极化性: 25.439623 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.23
• LOG S: -1.97
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3