4-[2-(2-methoxyphenoxymethyl)-3H-imidazo[4,5-b]pyridin-3-yl]-1-[(3-methylthiophen-2-yl)methyl]piperidine

• ChemBase编号: 378974
• 分子式: C25H28N4O2S
• 平均质量: 448.58042
• 单一同位素质量: 448.19329716
• SMILES: n1(c(nc2c1nccc2)COc1c(OC)cccc1)C1CCN(Cc2c(ccs2)C)CC1
• Canonical SMILES: COc1ccccc1OCc1nc2c(n1C1CCN(CC1)Cc1sccc1C)nccc2
• InChI: InChI=1S/C25H28N4O2S/c1-18-11-15-32-23(18)16-28-13-9-19(10-14-28)29-24(27-20-6-5-12-26-25(20)29)17-31-22-8-4-3-7-21(22)30-2/h3-8,11-12,15,19H,9-10,13-14,16-17H2,1-2H3
• InChIKey: FDMQNBNCZFPMDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-methoxyphenoxymethyl)-3H-imidazo[4,5-b]pyridin-3-yl]-1-[(3-methylthiophen-2-yl)methyl]piperidine
• IUPAC传统名: 4-[2-(2-methoxyphenoxymethyl)imidazo[4,5-b]pyridin-3-yl]-1-[(3-methylthiophen-2-yl)methyl]piperidine
• 别名: 2-[(2-methoxyphenoxy)methyl]-3-{1-[(3-methyl-2-thienyl)methyl]-4-piperidinyl}-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9773673
• LogD (pH = 7.4): 2.4238875
• Log P: 4.2928486
• 摩尔折射率: 126.5217 cm^3
• 极化性: 49.48732 Å^3
• 极化表面积: 52.41 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: 6
• 质子供体: 0
• Log P: 3.84
• LOG S: -5.12
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 6