2-(3-fluoro-4-hydroxyphenyl)-N-[1-(morpholine-4-carbonyl)piperidin-4-yl]acetamide

• ChemBase编号: 654260
• 分子式: C18H24FN3O4
• 平均质量: 365.3992632
• 单一同位素质量: 365.17508448
• SMILES: C(=O)(N1CCC(NC(=O)Cc2cc(c(cc2)O)F)CC1)N1CCOCC1
• Canonical SMILES: O=C(Cc1ccc(c(c1)F)O)NC1CCN(CC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C18H24FN3O4/c19-15-11-13(1-2-16(15)23)12-17(24)20-14-3-5-21(6-4-14)18(25)22-7-9-26-10-8-22/h1-2,11,14,23H,3-10,12H2,(H,20,24)
• InChIKey: YPXJJWZMVRUIRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluoro-4-hydroxyphenyl)-N-[1-(morpholine-4-carbonyl)piperidin-4-yl]acetamide
• IUPAC传统名: 2-(3-fluoro-4-hydroxyphenyl)-N-[1-(morpholine-4-carbonyl)piperidin-4-yl]acetamide
• 别名: 2-(3-fluoro-4-hydroxyphenyl)-N-[1-(morpholin-4-ylcarbonyl)piperidin-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 8.406911
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.015336828
• LogD (pH = 7.4): -0.024577742
• Log P: 0.015870783
• 摩尔折射率: 93.5487 cm^3
• 极化性: 35.598274 Å^3
• 极化表面积: 82.11 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: 2
• Log P: -0.05
• LOG S: -2.55
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 3