4-{2-propyl-3H-imidazo[4,5-b]pyridin-3-yl}-1-{[2-(trifluoromethyl)phenyl]methyl}piperidine

• ChemBase编号: 328728
• 分子式: C22H25F3N4
• 平均质量: 402.4559096
• 单一同位素质量: 402.20313148
• SMILES: n1(c(nc2c1nccc2)CCC)C1CCN(Cc2c(C(F)(F)F)cccc2)CC1
• Canonical SMILES: CCCc1nc2c(n1C1CCN(CC1)Cc1ccccc1C(F)(F)F)nccc2
• InChI: InChI=1S/C22H25F3N4/c1-2-6-20-27-19-9-5-12-26-21(19)29(20)17-10-13-28(14-11-17)15-16-7-3-4-8-18(16)22(23,24)25/h3-5,7-9,12,17H,2,6,10-11,13-15H2,1H3
• InChIKey: YDTXFFDLZXMZGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-propyl-3H-imidazo[4,5-b]pyridin-3-yl}-1-{[2-(trifluoromethyl)phenyl]methyl}piperidine
• IUPAC传统名: 4-{2-propylimidazo[4,5-b]pyridin-3-yl}-1-{[2-(trifluoromethyl)phenyl]methyl}piperidine
• 别名: 2-propyl-3-{1-[2-(trifluoromethyl)benzyl]-4-piperidinyl}-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9779903
• LogD (pH = 7.4): 3.750194
• Log P: 4.530267
• 摩尔折射率: 107.3669 cm^3
• 极化性: 40.826794 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.52
• LOG S: -5.39
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3