2-{3-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}ethan-1-ol

• ChemBase编号: 690087
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(nc(nc(c1)C1CN(CCC1)CCO)C)N1CCOCC1
• Canonical SMILES: OCCN1CCCC(C1)c1cc(nc(n1)C)N1CCOCC1
• InChI: InChI=1S/C16H26N4O2/c1-13-17-15(14-3-2-4-19(12-14)5-8-21)11-16(18-13)20-6-9-22-10-7-20/h11,14,21H,2-10,12H2,1H3
• InChIKey: DJZOGSWGSXVNOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}ethan-1-ol
• IUPAC传统名: 2-{3-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidin-1-yl}ethanol
• 别名: 2-{3-[2-methyl-6-(4-morpholinyl)-4-pyrimidinyl]-1-piperidinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.593213
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3988711
• LogD (pH = 7.4): 0.4422186
• Log P: 1.1698183
• 摩尔折射率: 87.6194 cm^3
• 极化性: 33.008385 Å^3
• 极化表面积: 61.72 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: 5
• 质子供体: 1
• Log P: 0.21
• LOG S: -0.61
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 4