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

• ChemBase编号: 344637
• 分子式: C18H19FN2O2S
• 平均质量: 346.4190632
• 单一同位素质量: 346.11512708
• SMILES: N1(C(=O)CSc2ccncc2)CC(OCC1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CC1OCCN(C1)C(=O)CSc1ccncc1
• InChI: InChI=1S/C18H19FN2O2S/c19-15-3-1-14(2-4-15)11-16-12-21(9-10-23-16)18(22)13-24-17-5-7-20-8-6-17/h1-8,16H,9-13H2
• InChIKey: XNXQEYWAOJINBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.798508
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.086014
• LogD (pH = 7.4): 2.1864636
• Log P: 2.1879523
• 摩尔折射率: 92.8365 cm^3
• 极化性: 35.80185 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 2.72
• LOG S: -3.3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5