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

• ChemBase编号: 733283
• 分子式: C25H26N4OS
• 平均质量: 430.56514
• 单一同位素质量: 430.18273247
• SMILES: n1(c(nc2c1nccc2)Cc1c(C)cccc1)C1CCN(C(=O)Cc2sccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1c(Cc2ccccc2C)nc2c1nccc2)Cc1cccs1
• InChI: InChI=1S/C25H26N4OS/c1-18-6-2-3-7-19(18)16-23-27-22-9-4-12-26-25(22)29(23)20-10-13-28(14-11-20)24(30)17-21-8-5-15-31-21/h2-9,12,15,20H,10-11,13-14,16-17H2,1H3
• InChIKey: FQHOIZZSSUMLGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{2-[(2-methylphenyl)methyl]-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-methylphenyl)methyl]imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)-2-(thiophen-2-yl)ethanone
• 别名: 2-(2-methylbenzyl)-3-[1-(2-thienylacetyl)-4-piperidinyl]-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.104186
• LogD (pH = 7.4): 4.1047106
• Log P: 4.1047173
• 摩尔折射率: 123.1988 cm^3
• 极化性: 47.824352 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 3.06
• LOG S: -5.84
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5