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

• ChemBase编号: 473562
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C(=O)CCN1CCCCC1)C2
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)CCN1CCCCC1
• InChI: InChI=1S/C21H28N4O2/c1-27-17-7-5-16(6-8-17)21-22-18-9-14-25(15-19(18)23-21)20(26)10-13-24-11-3-2-4-12-24/h5-8H,2-4,9-15H2,1H3,(H,22,23)
• InChIKey: YBAXETOGZHWZMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.80585
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8324876
• LogD (pH = 7.4): -0.18091643
• Log P: 1.6817033
• 摩尔折射率: 116.4372 cm^3
• 极化性: 41.452637 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: 2.86
• LOG S: -4.33
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5