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

• ChemBase编号: 426040
• 分子式: C29H29N5O
• 平均质量: 463.57346
• 单一同位素质量: 463.23721057
• SMILES: n1(c(nc2c1nccc2)Cc1c(C)cccc1)C1CCN(C(=O)Cc2c[nH]c3c2cccc3)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1c(Cc2ccccc2C)nc2c1nccc2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C29H29N5O/c1-20-7-2-3-8-21(20)17-27-32-26-11-6-14-30-29(26)34(27)23-12-15-33(16-13-23)28(35)18-22-19-31-25-10-5-4-9-24(22)25/h2-11,14,19,23,31H,12-13,15-18H2,1H3
• InChIKey: UDCJOMDMCFFCCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indol-3-yl)-1-(4-{2-[(2-methylphenyl)methyl]-3H-imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(1H-indol-3-yl)-1-(4-{2-[(2-methylphenyl)methyl]imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)ethanone
• 别名: 3-[1-(1H-indol-3-ylacetyl)-4-piperidinyl]-2-(2-methylbenzyl)-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• Acid pKa: 16.057808
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2900667
• LogD (pH = 7.4): 4.2905912
• Log P: 4.290598
• 摩尔折射率: 137.3954 cm^3
• 极化性: 54.432415 Å^3
• 极化表面积: 66.81 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: 4
• 质子供体: 1
• Log P: 3.4
• LOG S: -6.95
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5