1-(4-{2-propyl-3H-imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)-2-(3,4,5-trimethoxyphenyl)ethan-1-one

• ChemBase编号: 449383
• 分子式: C25H32N4O4
• 平均质量: 452.54598
• 单一同位素质量: 452.24235552
• SMILES: n1(c(nc2c1nccc2)CCC)C1CCN(C(=O)Cc2cc(c(c(c2)OC)OC)OC)CC1
• Canonical SMILES: CCCc1nc2c(n1C1CCN(CC1)C(=O)Cc1cc(OC)c(c(c1)OC)OC)nccc2
• InChI: InChI=1S/C25H32N4O4/c1-5-7-22-27-19-8-6-11-26-25(19)29(22)18-9-12-28(13-10-18)23(30)16-17-14-20(31-2)24(33-4)21(15-17)32-3/h6,8,11,14-15,18H,5,7,9-10,12-13,16H2,1-4H3
• InChIKey: RYRPIMJZAVPMFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{2-propyl-3H-imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)-2-(3,4,5-trimethoxyphenyl)ethan-1-one
• IUPAC传统名: 1-(4-{2-propylimidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)-2-(3,4,5-trimethoxyphenyl)ethanone
• 别名: 2-propyl-3-{1-[(3,4,5-trimethoxyphenyl)acetyl]-4-piperidinyl}-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5151699
• LogD (pH = 7.4): 2.5161529
• Log P: 2.5161655
• 摩尔折射率: 125.1633 cm^3
• 极化性: 49.057217 Å^3
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.51
• LOG S: -4.88
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 3