4-[(2-methyl-1H-imidazol-1-yl)methyl]-1-(3,3,3-trifluoro-2-methylpropyl)piperidine

• ChemBase编号: 488511
• 分子式: C14H22F3N3
• 平均质量: 289.3397896
• 单一同位素质量: 289.17658238
• SMILES: n1(c(ncc1)C)CC1CCN(CC(C(F)(F)F)C)CC1
• Canonical SMILES: CC(C(F)(F)F)CN1CCC(CC1)Cn1ccnc1C
• InChI: InChI=1S/C14H22F3N3/c1-11(14(15,16)17)9-19-6-3-13(4-7-19)10-20-8-5-18-12(20)2/h5,8,11,13H,3-4,6-7,9-10H2,1-2H3
• InChIKey: IGNNBHMICWCGEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methyl-1H-imidazol-1-yl)methyl]-1-(3,3,3-trifluoro-2-methylpropyl)piperidine
• IUPAC传统名: 4-[(2-methylimidazol-1-yl)methyl]-1-(3,3,3-trifluoro-2-methylpropyl)piperidine
• 别名: 4-[(2-methyl-1H-imidazol-1-yl)methyl]-1-(3,3,3-trifluoro-2-methylpropyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.8433425
• LogD (pH = 7.4): 0.6668128
• Log P: 2.2162495
• 摩尔折射率: 73.1444 cm^3
• 极化性: 27.270174 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.27
• LOG S: -2.24
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5