5-(hydroxymethyl)-1-methyl-6-[4-(trifluoromethyl)phenyl]piperidin-2-one

• ChemBase编号: 277084
• 分子式: C14H16F3NO2
• 平均质量: 287.2775496
• 单一同位素质量: 287.11331342
• SMILES: N1(C(=O)CCC(C1c1ccc(C(F)(F)F)cc1)CO)C
• Canonical SMILES: OCC1CCC(=O)N(C1c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C14H16F3NO2/c1-18-12(20)7-4-10(8-19)13(18)9-2-5-11(6-3-9)14(15,16)17/h2-3,5-6,10,13,19H,4,7-8H2,1H3
• InChIKey: DYIIYIKGNDYPKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(hydroxymethyl)-1-methyl-6-[4-(trifluoromethyl)phenyl]piperidin-2-one
• IUPAC传统名: 5-(hydroxymethyl)-1-methyl-6-[4-(trifluoromethyl)phenyl]piperidin-2-one
• 别名: 5-(hydroxymethyl)-1-methyl-6-[4-(trifluoromethyl)phenyl]piperidin-2-one

登记号

• MDL号: MFCD19686315
• PubChem SID: 164332994
• PubChem CID: 54594484

理论计算性质

• Acid pKa: 15.409463
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7205746
• LogD (pH = 7.4): 1.720575
• Log P: 1.7205751
• 摩尔折射率: 68.3136 cm^3
• 极化性: 25.465897 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 95 - 97°C
• 疏水性(logP): 1.81

产品相关信息

• 纯度: 95%