1-(4-benzoylpiperidin-1-yl)-2-[4-(2-methylpropyl)phenyl]propan-1-one

• ChemBase编号: 86282
• 分子式: C25H31NO2
• 平均质量: 377.51914
• 单一同位素质量: 377.23547924
• SMILES: N1(C(=O)C(c2ccc(cc2)CC(C)C)C)CCC(C(=O)c2ccccc2)CC1
• Canonical SMILES: CC(Cc1ccc(cc1)C(C(=O)N1CCC(CC1)C(=O)c1ccccc1)C)C
• InChI: InChI=1S/C25H31NO2/c1-18(2)17-20-9-11-21(12-10-20)19(3)25(28)26-15-13-23(14-16-26)24(27)22-7-5-4-6-8-22/h4-12,18-19,23H,13-17H2,1-3H3
• InChIKey: HVYDBQDVZRRCND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-benzoylpiperidin-1-yl)-2-[4-(2-methylpropyl)phenyl]propan-1-one
• IUPAC传统名: 1-(4-benzoylpiperidin-1-yl)-2-[4-(2-methylpropyl)phenyl]propan-1-one
• 别名: 1-(4-benzoylpiperidino)-2-(4-isobutylphenyl)propan-1-one

登记号

• MDL号: MFCD01571178
• PubChem SID: 162073398
• PubChem CID: 44119077

理论计算性质

• Acid pKa: 16.319403
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.3113174
• LogD (pH = 7.4): 5.3113174
• Log P: 5.3113174
• 摩尔折射率: 114.5465 cm^3
• 极化性: 44.34025 Å^3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false