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

• ChemBase编号: 825927
• 分子式: C25H39N5
• 平均质量: 409.61066
• 单一同位素质量: 409.32054627
• SMILES: c1(n(c2c(n1)cccn2)C1CCN(C2CCN(CC2)CCC)CC1)C1CCCCC1
• Canonical SMILES: CCCN1CCC(CC1)N1CCC(CC1)n1c(nc2c1nccc2)C1CCCCC1
• InChI: InChI=1S/C25H39N5/c1-2-15-28-16-10-21(11-17-28)29-18-12-22(13-19-29)30-24(20-7-4-3-5-8-20)27-23-9-6-14-26-25(23)30/h6,9,14,20-22H,2-5,7-8,10-13,15-19H2,1H3
• InChIKey: YZSJBHFWSMYFFW-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-(1-propylpiperidin-4-yl)piperidine
• IUPAC传统名: 4-{2-cyclohexylimidazo[4,5-b]pyridin-3-yl}-1-(1-propylpiperidin-4-yl)piperidine
• 别名: 4-(2-cyclohexyl-3H-imidazo[4,5-b]pyridin-3-yl)-1'-propyl-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7936937
• LogD (pH = 7.4): 0.66944236
• Log P: 3.8024793
• 摩尔折射率: 123.4786 cm^3
• 极化性: 48.819798 Å^3
• 极化表面积: 37.19 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: 5
• 质子供体: 0
• Log P: 3.98
• LOG S: -4.69
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 3