1-[4-(4-chlorobenzoyl)piperidin-1-yl]ethan-1-one hydrochloride

• ChemBase编号: 159203
• 分子式: C14H17Cl2NO2
• 平均质量: 302.19628
• 单一同位素质量: 301.06363415
• SMILES: c1c(ccc(c1)C(=O)C1CCN(CC1)C(=O)C)Cl.Cl
• Canonical SMILES: O=C(c1ccc(cc1)Cl)C1CCN(CC1)C(=O)C.Cl
• InChI: InChI=1S/C14H16ClNO2.ClH/c1-10(17)16-8-6-12(7-9-16)14(18)11-2-4-13(15)5-3-11;/h2-5,12H,6-9H2,1H3;1H
• InChIKey: HMHNYHJZHSCXHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-chlorobenzoyl)piperidin-1-yl]ethan-1-one hydrochloride
• IUPAC传统名: 1-[4-(4-chlorobenzoyl)piperidin-1-yl]ethanone hydrochloride
• 别名: 1-Acetyl-4-(4-chlorobenzoyl)piperidine Hydrochloride; 1-[4-(4-chlorobenzoyl)-1-piperidinyl]ethanone Hydrochloride; N-Acetyl-4-(4-chlorobenzoyl)piperidine Hydrochloride

登记号

• PubChem SID: 162253338
• PubChem CID: 46779967

理论计算性质

• Acid pKa: 16.277025
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8484575
• LogD (pH = 7.4): 1.8484582
• Log P: 1.8484582
• 摩尔折射率: 71.2631 cm^3
• 极化性: 27.474533 Å^3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Water
• 外观: Dark Brown Oil