4-{2-cyclohexyl-3H-imidazo[4,5-b]pyridin-3-yl}-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidine

• ChemBase编号: 668986
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: c1(n(c2c(n1)cccn2)C1CCN(Cc2cc3c(OCCO3)cc2)CC1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)c1nc2c(n1C1CCN(CC1)Cc1ccc3c(c1)OCCO3)nccc2
• InChI: InChI=1S/C26H32N4O2/c1-2-5-20(6-3-1)25-28-22-7-4-12-27-26(22)30(25)21-10-13-29(14-11-21)18-19-8-9-23-24(17-19)32-16-15-31-23/h4,7-9,12,17,20-21H,1-3,5-6,10-11,13-16,18H2
• InChIKey: JCPYEZZTADJIQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-cyclohexyl-3H-imidazo[4,5-b]pyridin-3-yl}-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidine
• IUPAC传统名: 4-{2-cyclohexylimidazo[4,5-b]pyridin-3-yl}-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidine
• 别名: 2-cyclohexyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-piperidinyl]-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3878874
• LogD (pH = 7.4): 3.1581235
• Log P: 4.1339483
• 摩尔折射率: 124.3249 cm^3
• 极化性: 49.001312 Å^3
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.63
• LOG S: -5.47
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 4