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

• ChemBase编号: 497072
• 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(Cc2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: CCCc1nc2c(n1C1CCN(CC1)Cc1cccc(c1)C(F)(F)F)nccc2
• InChI: InChI=1S/C22H25F3N4/c1-2-5-20-27-19-8-4-11-26-21(19)29(20)18-9-12-28(13-10-18)15-16-6-3-7-17(14-16)22(23,24)25/h3-4,6-8,11,14,18H,2,5,9-10,12-13,15H2,1H3
• InChIKey: JYWZSPHMSSBMDT-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-{[3-(trifluoromethyl)phenyl]methyl}piperidine
• IUPAC传统名: 4-{2-propylimidazo[4,5-b]pyridin-3-yl}-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine
• 别名: 2-propyl-3-{1-[3-(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): 2.1173053
• LogD (pH = 7.4): 3.874861
• Log P: 4.530267
• 摩尔折射率: 107.3669 cm^3
• 极化性: 40.826782 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: -5.78
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3