3-phenyl-1-(piperidin-3-yl)propan-1-one

• ChemBase编号: 306873
• 分子式: C14H19NO
• 平均质量: 217.30676
• 单一同位素质量: 217.14666423
• SMILES: C(=O)(C1CNCCC1)CCc1ccccc1
• Canonical SMILES: O=C(C1CCCNC1)CCc1ccccc1
• InChI: InChI=1S/C14H19NO/c16-14(13-7-4-10-15-11-13)9-8-12-5-2-1-3-6-12/h1-3,5-6,13,15H,4,7-11H2
• InChIKey: NEAGITLAIUKJGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-1-(piperidin-3-yl)propan-1-one
• IUPAC传统名: 3-phenyl-1-(piperidin-3-yl)propan-1-one
• 别名: 3-phenyl-1-piperidin-3-ylpropan-1-one

登记号

• MDL号: MFCD09055255

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.5587993
• LogD (pH = 7.4): 0.32393795
• Log P: 2.6446736
• 摩尔折射率: 65.7953 cm^3
• 极化性: 25.952497 Å^3
• 极化表面积: 29.1 Å^2