1-[4-(morpholin-4-yl)-3-(pyridin-4-yl)phenyl]ethan-1-one

• ChemBase编号: 315156
• 分子式: C17H18N2O2
• 平均质量: 282.33702
• 单一同位素质量: 282.13682783
• SMILES: c1(c(N2CCOCC2)ccc(c1)C(=O)C)c1ccncc1
• Canonical SMILES: CC(=O)c1ccc(c(c1)c1ccncc1)N1CCOCC1
• InChI: InChI=1S/C17H18N2O2/c1-13(20)15-2-3-17(19-8-10-21-11-9-19)16(12-15)14-4-6-18-7-5-14/h2-7,12H,8-11H2,1H3
• InChIKey: XVHUCSHYZYRFLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(morpholin-4-yl)-3-(pyridin-4-yl)phenyl]ethan-1-one
• IUPAC传统名: 1-[4-(morpholin-4-yl)-3-(pyridin-4-yl)phenyl]ethanone
• 别名: 1-(4-morpholin-4-yl-3-pyridin-4-ylphenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.503159
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7553886
• LogD (pH = 7.4): 1.8486233
• Log P: 1.8499897
• 摩尔折射率: 82.9432 cm^3
• 极化性: 32.592663 Å^3
• 极化表面积: 42.43 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: 0
• Log P: 1.5
• LOG S: -2.54
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3