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

• ChemBase编号: 826625
• 分子式: C29H29N5O
• 平均质量: 463.57346
• 单一同位素质量: 463.23721057
• SMILES: n1(c(nc2c1nccc2)CCc1ccccc1)C1CCN(C(=O)Cc2c[nH]c3c2cccc3)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1c(CCc2ccccc2)nc2c1nccc2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C29H29N5O/c35-28(19-22-20-31-25-10-5-4-9-24(22)25)33-17-14-23(15-18-33)34-27(13-12-21-7-2-1-3-8-21)32-26-11-6-16-30-29(26)34/h1-11,16,20,23,31H,12-15,17-19H2
• InChIKey: RPRUXWXXGPDUIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indol-3-yl)-1-{4-[2-(2-phenylethyl)-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-phenylethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}ethanone
• 别名: 3-[1-(1H-indol-3-ylacetyl)-4-piperidinyl]-2-(2-phenylethyl)-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): 4.220737
• LogD (pH = 7.4): 4.2217326
• Log P: 4.221745
• 摩尔折射率: 136.9552 cm^3
• 极化性: 54.434822 Å^3
• 极化表面积: 66.81 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: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -7.39
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6