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

• ChemBase编号: 593311
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C2)CCC(=O)N1CCC(CC1)C
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)CCC(=O)N1CCC(CC1)C
• InChI: InChI=1S/C22H30N4O2/c1-16-7-13-26(14-8-16)21(27)10-12-25-11-9-19-20(15-25)24-22(23-19)17-3-5-18(28-2)6-4-17/h3-6,16H,7-15H2,1-2H3,(H,23,24)
• InChIKey: PGMXFCIIMCFORB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.324281
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.33116975
• LogD (pH = 7.4): 1.4751778
• Log P: 1.9687223
• 摩尔折射率: 120.9858 cm^3
• 极化性: 43.216797 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: 3.27
• LOG S: -4.78
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5