1-{1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]piperidin-4-yl}propan-1-ol

• ChemBase编号: 572099
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: n1c(N2CCC(CC2)C(O)CC)ncc(c1N(C)C)C
• Canonical SMILES: CCC(C1CCN(CC1)c1ncc(c(n1)N(C)C)C)O
• InChI: InChI=1S/C15H26N4O/c1-5-13(20)12-6-8-19(9-7-12)15-16-10-11(2)14(17-15)18(3)4/h10,12-13,20H,5-9H2,1-4H3
• InChIKey: AOTMRPUKTFOENC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]piperidin-4-yl}propan-1-ol
• IUPAC传统名: 1-{1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]piperidin-4-yl}propan-1-ol
• 别名: 1-{1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]piperidin-4-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 14.955719
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6926541
• LogD (pH = 7.4): 2.6834488
• Log P: 2.7702458
• 摩尔折射率: 84.3653 cm^3
• 极化性: 30.884361 Å^3
• 极化表面积: 52.49 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: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.42
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4