1-(2-{[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl](methyl)amino}ethyl)piperidin-2-one

• ChemBase编号: 752159
• 分子式: C16H24FN5O2
• 平均质量: 337.3924632
• 单一同位素质量: 337.19140325
• SMILES: n1c(c(cnc1N(CCN1C(=O)CCCC1)C)F)N1CCOCC1
• Canonical SMILES: CN(c1ncc(c(n1)N1CCOCC1)F)CCN1CCCCC1=O
• InChI: InChI=1S/C16H24FN5O2/c1-20(6-7-21-5-3-2-4-14(21)23)16-18-12-13(17)15(19-16)22-8-10-24-11-9-22/h12H,2-11H2,1H3
• InChIKey: UTXYNEXAOBZKNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl](methyl)amino}ethyl)piperidin-2-one
• IUPAC传统名: 1-(2-{[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl](methyl)amino}ethyl)piperidin-2-one
• 别名: 1-{2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)(methyl)amino]ethyl}piperidin-2-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.261223
• LogD (pH = 7.4): 1.3786372
• Log P: 1.3803787
• 摩尔折射率: 90.9165 cm^3
• 极化性: 33.12556 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.12
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5