1-(4-fluoro-2-{4-[1-(morpholin-4-yl)ethyl]phenyl}phenyl)ethan-1-one

• ChemBase编号: 560521
• 分子式: C20H22FNO2
• 平均质量: 327.3925832
• 单一同位素质量: 327.16345717
• SMILES: c1(c(ccc(c1)F)C(=O)C)c1ccc(C(N2CCOCC2)C)cc1
• Canonical SMILES: CC(c1ccc(cc1)c1cc(F)ccc1C(=O)C)N1CCOCC1
• InChI: InChI=1S/C20H22FNO2/c1-14(22-9-11-24-12-10-22)16-3-5-17(6-4-16)20-13-18(21)7-8-19(20)15(2)23/h3-8,13-14H,9-12H2,1-2H3
• InChIKey: OSWOLLHLKNIMKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluoro-2-{4-[1-(morpholin-4-yl)ethyl]phenyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(4-fluoro-2-{4-[1-(morpholin-4-yl)ethyl]phenyl}phenyl)ethanone
• 别名: 1-[5-fluoro-4'-(1-morpholin-4-ylethyl)biphenyl-2-yl]ethanone

理论计算性质

JChem

• Acid pKa: 15.98497
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1227903
• LogD (pH = 7.4): 3.3589048
• Log P: 3.4602919
• 摩尔折射率: 93.8494 cm^3
• 极化性: 37.202915 Å^3
• 极化表面积: 29.54 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: 3
• 质子供体: 0
• Log P: 3.74
• LOG S: -3.78
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4