1-{1-[2-(4-fluorophenoxy)ethanesulfonyl]piperidin-4-yl}pyrrolidin-2-one

• ChemBase编号: 352781
• 分子式: C17H23FN2O4S
• 平均质量: 370.4389232
• 单一同位素质量: 370.13625645
• SMILES: S(=O)(=O)(N1CCC(N2C(=O)CCC2)CC1)CCOc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OCCS(=O)(=O)N1CCC(CC1)N1CCCC1=O
• InChI: InChI=1S/C17H23FN2O4S/c18-14-3-5-16(6-4-14)24-12-13-25(22,23)19-10-7-15(8-11-19)20-9-1-2-17(20)21/h3-6,15H,1-2,7-13H2
• InChIKey: WPZLFCVAQQTJOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(4-fluorophenoxy)ethanesulfonyl]piperidin-4-yl}pyrrolidin-2-one
• IUPAC传统名: 1-{1-[2-(4-fluorophenoxy)ethanesulfonyl]piperidin-4-yl}pyrrolidin-2-one
• 别名: 1-(1-{[2-(4-fluorophenoxy)ethyl]sulfonyl}piperidin-4-yl)pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.33174664
• LogD (pH = 7.4): 0.33174682
• Log P: 0.33174682
• 摩尔折射率: 91.3703 cm^3
• 极化性: 36.097237 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 1.75
• LOG S: -3.4
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5