2-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-N-[1-(2-fluorophenyl)piperidin-4-yl]acetamide

• ChemBase编号: 752490
• 分子式: C17H21FN2O3S
• 平均质量: 352.4236432
• 单一同位素质量: 352.12569176
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)NC1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: O=C(CC1C=CS(=O)(=O)C1)NC1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C17H21FN2O3S/c18-15-3-1-2-4-16(15)20-8-5-14(6-9-20)19-17(21)11-13-7-10-24(22,23)12-13/h1-4,7,10,13-14H,5-6,8-9,11-12H2,(H,19,21)
• InChIKey: ROHXISMHYQXDJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-N-[1-(2-fluorophenyl)piperidin-4-yl]acetamide
• IUPAC传统名: 2-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-N-[1-(2-fluorophenyl)piperidin-4-yl]acetamide
• 别名: 2-(1,1-dioxido-2,3-dihydro-3-thienyl)-N-[1-(2-fluorophenyl)-4-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.480755
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.46329686
• LogD (pH = 7.4): 0.46332848
• Log P: 0.4633289
• 摩尔折射率: 91.5514 cm^3
• 极化性: 35.132217 Å^3
• 极化表面积: 66.48 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: 1
• Log P: -0.36
• LOG S: -3.63
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4