1-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(piperidin-1-yl)propan-1-one

• ChemBase编号: 551106
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C(=O)C(N1CCCCC1)C)C2
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)C(N1CCCCC1)C
• InChI: InChI=1S/C21H28N4O2/c1-15(24-10-4-3-5-11-24)21(26)25-12-9-18-19(14-25)23-20(22-18)16-7-6-8-17(13-16)27-2/h6-8,13,15H,3-5,9-12,14H2,1-2H3,(H,22,23)
• InChIKey: PAECHIZQTDGOCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(piperidin-1-yl)propan-1-one
• IUPAC传统名: 1-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(piperidin-1-yl)propan-1-one
• 别名: 2-(3-methoxyphenyl)-5-(2-piperidin-1-ylpropanoyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.679255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.57605046
• LogD (pH = 7.4): 1.315586
• Log P: 2.013455
• 摩尔折射率: 116.2317 cm^3
• 极化性: 41.45586 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.53
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4