1-[3-(4-fluorophenyl)pyrrolidin-1-yl]-2-(thiophen-3-yl)ethan-1-one

• ChemBase编号: 557192
• 分子式: C16H16FNOS
• 平均质量: 289.3677432
• 单一同位素质量: 289.09366336
• SMILES: N1(C(=O)Cc2cscc2)CC(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)C1CCN(C1)C(=O)Cc1cscc1
• InChI: InChI=1S/C16H16FNOS/c17-15-3-1-13(2-4-15)14-5-7-18(10-14)16(19)9-12-6-8-20-11-12/h1-4,6,8,11,14H,5,7,9-10H2
• InChIKey: OQGVLEORIFEGOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-fluorophenyl)pyrrolidin-1-yl]-2-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-[3-(4-fluorophenyl)pyrrolidin-1-yl]-2-(thiophen-3-yl)ethanone
• 别名: 3-(4-fluorophenyl)-1-(3-thienylacetyl)pyrrolidine

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.0791218
• LogD (pH = 7.4): 3.0791218
• Log P: 3.0791218
• 摩尔折射率: 78.411 cm^3
• 极化性: 29.766104 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 3.21
• LOG S: -4.05
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 3