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

• ChemBase编号: 246847
• 分子式: C17H24ClFN2O
• 平均质量: 326.8366632
• 单一同位素质量: 326.1561193
• SMILES: N1(C(=O)Cc2cc(F)ccc2)C(C2CCNCC2)CCC1.Cl
• Canonical SMILES: Fc1cccc(c1)CC(=O)N1CCCC1C1CCNCC1.Cl
• InChI: InChI=1S/C17H23FN2O.ClH/c18-15-4-1-3-13(11-15)12-17(21)20-10-2-5-16(20)14-6-8-19-9-7-14;/h1,3-4,11,14,16,19H,2,5-10,12H2;1H
• InChIKey: IHPXTYLSIHOWLG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164302757
• PubChem CID: 71758088

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.2571958
• LogD (pH = 7.4): -0.5888857
• Log P: 1.9640291
• 摩尔折射率: 81.3832 cm^3
• 极化性: 31.512583 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.964

产品相关信息

• 纯度: 95%