1-[4-(4-fluorophenoxy)piperidin-1-yl]-2-(thiophen-3-yl)ethan-1-one

• ChemBase编号: 571858
• 分子式: C17H18FNO2S
• 平均质量: 319.3937232
• 单一同位素质量: 319.10422804
• SMILES: N1(C(=O)Cc2cscc2)CCC(CC1)Oc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OC1CCN(CC1)C(=O)Cc1cscc1
• InChI: InChI=1S/C17H18FNO2S/c18-14-1-3-15(4-2-14)21-16-5-8-19(9-6-16)17(20)11-13-7-10-22-12-13/h1-4,7,10,12,16H,5-6,8-9,11H2
• InChIKey: UVKMYDOUMSWPHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-fluorophenoxy)piperidin-1-yl]-2-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-(4-fluorophenoxy)piperidin-1-yl]-2-(thiophen-3-yl)ethanone
• 别名: 4-(4-fluorophenoxy)-1-(3-thienylacetyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8267586
• LogD (pH = 7.4): 2.8267586
• Log P: 2.8267586
• 摩尔折射率: 84.2876 cm^3
• 极化性: 32.30749 Å^3
• 极化表面积: 29.54 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: 3.43
• LOG S: -4.46
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4