2-(5-acetylthiophen-3-yl)-1-[2-(4-fluorophenyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 598569
• 分子式: C19H20FNO2S
• 平均质量: 345.4310032
• 单一同位素质量: 345.11987811
• SMILES: N1(C(=O)Cc2cc(sc2)C(=O)C)C(c2ccc(cc2)F)CCCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCCN1C(=O)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C19H20FNO2S/c1-13(22)18-10-14(12-24-18)11-19(23)21-9-3-2-4-17(21)15-5-7-16(20)8-6-15/h5-8,10,12,17H,2-4,9,11H2,1H3
• InChIKey: LPWGBNVGVOKBJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-1-[2-(4-fluorophenyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-1-[2-(4-fluorophenyl)piperidin-1-yl]ethanone
• 别名: 1-(4-{2-[2-(4-fluorophenyl)-1-piperidinyl]-2-oxoethyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.921623
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4992406
• LogD (pH = 7.4): 3.4992409
• Log P: 3.4992409
• 摩尔折射率: 92.9151 cm^3
• 极化性: 35.370968 Å^3
• 极化表面积: 37.38 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: 2
• 质子供体: 0
• Log P: 3.11
• LOG S: -4.38
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 4