2-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}phenoxy)-1-(4-methylpiperidin-1-yl)ethan-1-one

• ChemBase编号: 570790
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c12c([nH]cn1)CCN(C2)Cc1c(OCC(=O)N2CCC(CC2)C)cccc1
• Canonical SMILES: CC1CCN(CC1)C(=O)COc1ccccc1CN1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C21H28N4O2/c1-16-6-10-25(11-7-16)21(26)14-27-20-5-3-2-4-17(20)12-24-9-8-18-19(13-24)23-15-22-18/h2-5,15-16H,6-14H2,1H3,(H,22,23)
• InChIKey: JAZZFOISRDSMSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}phenoxy)-1-(4-methylpiperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(2-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}phenoxy)-1-(4-methylpiperidin-1-yl)ethanone
• 别名: 5-{2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]benzyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.044146
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.38247293
• LogD (pH = 7.4): 1.329659
• Log P: 1.4314126
• 摩尔折射率: 105.7974 cm^3
• 极化性: 40.70369 Å^3
• 极化表面积: 61.46 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: 1.47
• LOG S: -3.14
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5