1-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]piperidin-4-ol

• ChemBase编号: 344881
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: n1c(nc(cc1N1CCC(CC1)O)CC)N1CCOCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCOCC1)N1CCC(CC1)O
• InChI: InChI=1S/C15H24N4O2/c1-2-12-11-14(18-5-3-13(20)4-6-18)17-15(16-12)19-7-9-21-10-8-19/h11,13,20H,2-10H2,1H3
• InChIKey: KNKXZAKZGAOIJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]piperidin-4-ol
• IUPAC传统名: 1-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]piperidin-4-ol
• 别名: 1-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.1691294
• LogD (pH = 7.4): 1.1581408
• Log P: 1.470532
• 摩尔折射率: 83.8562 cm^3
• 极化性: 30.869068 Å^3
• 极化表面积: 61.72 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: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.43
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 3