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

• ChemBase编号: 643360
• 分子式: C26H28N4O2S
• 平均质量: 460.59112
• 单一同位素质量: 460.19329716
• SMILES: n1(c(nc2c1nccc2)CCc1cc(OC)ccc1)C1CCN(C(=O)Cc2sccc2)CC1
• Canonical SMILES: COc1cccc(c1)CCc1nc2c(n1C1CCN(CC1)C(=O)Cc1cccs1)nccc2
• InChI: InChI=1S/C26H28N4O2S/c1-32-21-6-2-5-19(17-21)9-10-24-28-23-8-3-13-27-26(23)30(24)20-11-14-29(15-12-20)25(31)18-22-7-4-16-33-22/h2-8,13,16-17,20H,9-12,14-15,18H2,1H3
• InChIKey: KJRLKHMNIMLSJB-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-(thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{2-[2-(3-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)-2-(thiophen-2-yl)ethanone
• 别名: 2-[2-(3-methoxyphenyl)ethyl]-3-[1-(2-thienylacetyl)-4-piperidinyl]-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): 3.877186
• LogD (pH = 7.4): 3.8781805
• Log P: 3.8781934
• 摩尔折射率: 129.2218 cm^3
• 极化性: 50.34142 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.91
• LOG S: -6.08
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6