1-{4-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 437607
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C(=O)C1CCN(C(=O)C)CC1)C2
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C21H26N4O3/c1-14(26)24-10-7-16(8-11-24)21(27)25-12-9-18-19(13-25)23-20(22-18)15-3-5-17(28-2)6-4-15/h3-6,16H,7-13H2,1-2H3,(H,22,23)
• InChIKey: JRTWOAQRFJDTNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]piperidin-1-yl}ethanone
• 别名: 5-[(1-acetylpiperidin-4-yl)carbonyl]-2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.804601
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15485758
• LogD (pH = 7.4): 0.41172767
• Log P: 0.4163461
• 摩尔折射率: 116.1643 cm^3
• 极化性: 41.13911 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.22
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3