1-(4-{2-[2-(3-methoxyphenyl)ethyl]-3H-imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)-2-methylpropan-1-one

• ChemBase编号: 433489
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: n1(c(nc2c1nccc2)CCc1cc(OC)ccc1)C1CCN(C(=O)C(C)C)CC1
• Canonical SMILES: COc1cccc(c1)CCc1nc2c(n1C1CCN(CC1)C(=O)C(C)C)nccc2
• InChI: InChI=1S/C24H30N4O2/c1-17(2)24(29)27-14-11-19(12-15-27)28-22(26-21-8-5-13-25-23(21)28)10-9-18-6-4-7-20(16-18)30-3/h4-8,13,16-17,19H,9-12,14-15H2,1-3H3
• InChIKey: HQJURPPHFMMGSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{2-[2-(3-methoxyphenyl)ethyl]-3H-imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)-2-methylpropan-1-one
• IUPAC传统名: 1-(4-{2-[2-(3-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)-2-methylpropan-1-one
• 别名: 3-(1-isobutyryl-4-piperidinyl)-2-[2-(3-methoxyphenyl)ethyl]-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3734865
• LogD (pH = 7.4): 3.3744814
• Log P: 3.3744943
• 摩尔折射率: 116.8114 cm^3
• 极化性: 45.783806 Å^3
• 极化表面积: 60.25 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: 5
• 质子供体: 0
• Log P: 2.1
• LOG S: -4.86
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4