4-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1-methylpiperidin-4-ol

• ChemBase编号: 413871
• 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)C1(CCN(CC1)C)O)C2
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)C1(O)CCN(CC1)C
• InChI: InChI=1S/C20H26N4O3/c1-23-11-8-20(26,9-12-23)19(25)24-10-7-16-17(13-24)22-18(21-16)14-3-5-15(27-2)6-4-14/h3-6,26H,7-13H2,1-2H3,(H,21,22)
• InChIKey: BZHQLNZTJHIHBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1-methylpiperidin-4-ol
• IUPAC传统名: 4-[2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1-methylpiperidin-4-ol
• 别名: 4-{[2-(4-methoxyphenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]carbonyl}-1-methylpiperidin-4-ol

理论计算性质

Provided by Chembridge

• Log P: 0.97
• LOG S: -2.73
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 2

JChem

• 摩尔折射率: 113.3599 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: 3
• 里宾斯基五规则: true
• Acid pKa: 11.755523
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.805232
• LogD (pH = 7.4): -0.77503794
• Log P: 0.14053117