1-phenyl-3-[2-(piperidin-1-yl)-1H-inden-3-yl]prop-2-en-1-one

• ChemBase编号: 83627
• 分子式: C23H23NO
• 平均质量: 329.43482
• 单一同位素质量: 329.17796436
• SMILES: N1(C2=C(c3ccccc3C2)/C=C/C(=O)c2ccccc2)CCCCC1
• Canonical SMILES: O=C(c1ccccc1)/C=C/C1=C(Cc2c1cccc2)N1CCCCC1
• InChI: InChI=1S/C23H23NO/c25-23(18-9-3-1-4-10-18)14-13-21-20-12-6-5-11-19(20)17-22(21)24-15-7-2-8-16-24/h1,3-6,9-14H,2,7-8,15-17H2
• InChIKey: JFHWRRJQZRMKEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-3-[2-(piperidin-1-yl)-1H-inden-3-yl]prop-2-en-1-one
• IUPAC传统名: 1-phenyl-3-[2-(piperidin-1-yl)-3H-inden-1-yl]prop-2-en-1-one
• 别名: 1-phenyl-3-(2-piperidino-1H-inden-3-yl)prop-2-en-1-one

登记号

• MDL号: MFCD00102925
• PubChem SID: 162070744
• PubChem CID: 5709272

理论计算性质

• Acid pKa: 16.337723
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4606767
• LogD (pH = 7.4): 4.1265526
• Log P: 4.5241218
• 摩尔折射率: 106.0307 cm^3
• 极化性: 39.559532 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true