2-methyl-6-(piperidin-3-yl)-4-{[3-(trifluoromethyl)phenyl]methyl}pyridine

• ChemBase编号: 61993
• 分子式: C19H21F3N2
• 平均质量: 334.3786496
• 单一同位素质量: 334.16568334
• SMILES: C(c1cc(Cc2cc(nc(c2)C)C2CNCCC2)ccc1)(F)(F)F
• Canonical SMILES: Cc1cc(Cc2cccc(c2)C(F)(F)F)cc(n1)C1CCCNC1
• InChI: InChI=1S/C19H21F3N2/c1-13-8-15(11-18(24-13)16-5-3-7-23-12-16)9-14-4-2-6-17(10-14)19(20,21)22/h2,4,6,8,10-11,16,23H,3,5,7,9,12H2,1H3
• InChIKey: ZIFNQLGQOFKWFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(piperidin-3-yl)-4-{[3-(trifluoromethyl)phenyl]methyl}pyridine
• IUPAC传统名: 2-methyl-6-(piperidin-3-yl)-4-{[3-(trifluoromethyl)phenyl]methyl}pyridine
• 别名: 6-Methyl-4-(3-trifluoromethyl-benzyl)-1',2',3',4',5',6'-hexahydro-[2,3']bipyridinyl

登记号

• MDL号: MFCD21605773
• PubChem SID: 162027732
• PubChem CID: 66509332

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.98703647
• LogD (pH = 7.4): 1.9416585
• Log P: 4.247442
• 摩尔折射率: 89.0726 cm^3
• 极化性: 33.420837 Å^3
• 极化表面积: 24.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false