N-(3-fluorophenyl)-2-oxo-2-[4-(thiomorpholin-4-yl)piperidin-1-yl]acetamide

• ChemBase编号: 626077
• 分子式: C17H22FN3O2S
• 平均质量: 351.4388832
• 单一同位素质量: 351.14167618
• SMILES: C(=O)(C(=O)N1CCC(N2CCSCC2)CC1)Nc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)NC(=O)C(=O)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C17H22FN3O2S/c18-13-2-1-3-14(12-13)19-16(22)17(23)21-6-4-15(5-7-21)20-8-10-24-11-9-20/h1-3,12,15H,4-11H2,(H,19,22)
• InChIKey: SPBVGURQYMAGQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-fluorophenyl)-2-oxo-2-[4-(thiomorpholin-4-yl)piperidin-1-yl]acetamide
• IUPAC传统名: N-(3-fluorophenyl)-2-oxo-2-[4-(thiomorpholin-4-yl)piperidin-1-yl]acetamide
• 别名: N-(3-fluorophenyl)-2-oxo-2-(4-thiomorpholin-4-ylpiperidin-1-yl)acetamide

理论计算性质

JChem

• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.975171
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6426039
• LogD (pH = 7.4): 0.07850871
• Log P: 1.3416266
• 摩尔折射率: 95.3591 cm^3
• 极化性: 35.81609 Å^3

Provided by Chembridge

• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.14