2-phenyl-1-(piperidin-3-yl)ethan-1-one

• ChemBase编号: 306872
• 分子式: C13H17NO
• 平均质量: 203.28018
• 单一同位素质量: 203.13101417
• SMILES: C(=O)(C1CNCCC1)Cc1ccccc1
• Canonical SMILES: O=C(C1CCCNC1)Cc1ccccc1
• InChI: InChI=1S/C13H17NO/c15-13(12-7-4-8-14-10-12)9-11-5-2-1-3-6-11/h1-3,5-6,12,14H,4,7-10H2
• InChIKey: GVMHERHUVPIZHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-1-(piperidin-3-yl)ethan-1-one
• IUPAC传统名: 2-phenyl-1-(piperidin-3-yl)ethanone
• 别名: 2-phenyl-1-piperidin-3-ylethanone; 2-phenyl-1-(3-piperidinyl)ethanone

登记号

• MDL号: MFCD09864251

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.0033238
• LogD (pH = 7.4): -0.12017447
• Log P: 2.200105
• 摩尔折射率: 61.1943 cm^3
• 极化性: 24.105553 Å^3
• 极化表面积: 29.1 Å^2