{1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl}methanol

• ChemBase编号: 276031
• 分子式: C14H18F3NO
• 平均质量: 273.2940296
• 单一同位素质量: 273.13404886
• SMILES: C(c1ccc(C2N(CCCC2CO)C)cc1)(F)(F)F
• Canonical SMILES: OCC1CCCN(C1c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C14H18F3NO/c1-18-8-2-3-11(9-19)13(18)10-4-6-12(7-5-10)14(15,16)17/h4-7,11,13,19H,2-3,8-9H2,1H3
• InChIKey: XQZHTFMWFSPRFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl}methanol
• IUPAC传统名: {1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl}methanol
• 别名: {1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl}methanol

登记号

• MDL号: MFCD19382014
• PubChem SID: 164331941
• PubChem CID: 54593977

理论计算性质

• Acid pKa: 15.410921
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.46079427
• LogD (pH = 7.4): 1.186393
• Log P: 2.672475
• 摩尔折射率: 68.6881 cm^3
• 极化性: 25.66375 Å^3
• 极化表面积: 23.47 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

• 疏水性(logP): 2.354

产品相关信息

• 纯度: 95%