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

• ChemBase编号: 660028
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C(=O)CN1CC(O)CCC1)C2
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)CN1CCCC(C1)O
• InChI: InChI=1S/C20H26N4O3/c1-27-16-6-4-14(5-7-16)20-21-17-8-10-24(12-18(17)22-20)19(26)13-23-9-2-3-15(25)11-23/h4-7,15,25H,2-3,8-13H2,1H3,(H,21,22)
• InChIKey: VFICNHVNYCUCEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypiperidin-1-yl)-1-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: 2-(3-hydroxypiperidin-1-yl)-1-[2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethanone
• 别名: 1-{2-[2-(4-methoxyphenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]-2-oxoethyl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 11.804247
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.694679
• LogD (pH = 7.4): 0.10919481
• Log P: 0.36978695
• 摩尔折射率: 113.0993 cm^3
• 极化性: 40.23185 Å^3
• 极化表面积: 81.69 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: 5
• 质子供体: 2
• Log P: 1.47
• LOG S: -3.16
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 4