1-[4-(4-benzoylpiperidin-1-yl)-3-nitrophenyl]-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-en-1-one

• ChemBase编号: 96488
• 分子式: C29H22F6N2O4
• 平均质量: 576.4863992
• 单一同位素质量: 576.14837651
• SMILES: [N+](=O)(c1cc(ccc1N1CCC(C(=O)c2ccccc2)CC1)C(=O)/C=C/c1cc(cc(c1)C(F)(F)F)C(F)(F)F)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1N1CCC(CC1)C(=O)c1ccccc1)C(=O)/C=C/c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C29H22F6N2O4/c30-28(31,32)22-14-18(15-23(17-22)29(33,34)35)6-9-26(38)21-7-8-24(25(16-21)37(40)41)36-12-10-20(11-13-36)27(39)19-4-2-1-3-5-19/h1-9,14-17,20H,10-13H2
• InChIKey: BXRXWQJXOXWURF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-benzoylpiperidin-1-yl)-3-nitrophenyl]-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-en-1-one
• IUPAC传统名: 1-[4-(4-benzoylpiperidin-1-yl)-3-nitrophenyl]-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-en-1-one
• 别名: 1-[4-(4-benzoylpiperidino)-3-nitrophenyl]-3-[3,5-di(trifluoromethyl)phenyl]prop-2-en-1-one

登记号

• MDL号: MFCD00274851
• PubChem SID: 162083137
• PubChem CID: 5709484

理论计算性质

• Acid pKa: 16.227524
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 7.521395
• LogD (pH = 7.4): 7.5214
• Log P: 7.5214
• 摩尔折射率: 142.7767 cm^3
• 极化性: 50.560986 Å^3
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false