1-[2-(4-fluorophenyl)morpholin-4-yl]-2-(pyridin-4-ylsulfanyl)ethan-1-one

• ChemBase编号: 492779
• 分子式: C17H17FN2O2S
• 平均质量: 332.3924832
• 单一同位素质量: 332.09947701
• SMILES: N1(C(=O)CSc2ccncc2)CC(c2ccc(cc2)F)OCC1
• Canonical SMILES: Fc1ccc(cc1)C1OCCN(C1)C(=O)CSc1ccncc1
• InChI: InChI=1S/C17H17FN2O2S/c18-14-3-1-13(2-4-14)16-11-20(9-10-22-16)17(21)12-23-15-5-7-19-8-6-15/h1-8,16H,9-12H2
• InChIKey: FKIRYCGAMZRUAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-fluorophenyl)morpholin-4-yl]-2-(pyridin-4-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[2-(4-fluorophenyl)morpholin-4-yl]-2-(pyridin-4-ylsulfanyl)ethanone
• 别名: 2-(4-fluorophenyl)-4-[(pyridin-4-ylthio)acetyl]morpholine

理论计算性质

JChem

• LogD (pH = 5.5): 1.7973529
• LogD (pH = 7.4): 1.8978022
• Log P: 1.8992912
• 摩尔折射率: 88.0815 cm^3
• 极化性: 33.962128 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 18.795021
• 质子受体: 3
• 质子供体: 0

Provided by Chembridge

• Log P: 2.48
• LOG S: -3.74
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0