1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-(quinazolin-4-yloxy)ethan-1-one

• ChemBase编号: 825813
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: N1(C(=O)COc2c3c(ncn2)cccc3)CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)COc1ncnc2c1cccc2
• InChI: InChI=1S/C21H22N4O3/c1-15-6-7-18(22-12-15)21(27)8-10-25(11-9-21)19(26)13-28-20-16-4-2-3-5-17(16)23-14-24-20/h2-7,12,14,27H,8-11,13H2,1H3
• InChIKey: ZAQGBNWOYMOPNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-(quinazolin-4-yloxy)ethan-1-one
• IUPAC传统名: 1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-(quinazolin-4-yloxy)ethanone
• 别名: 4-(5-methylpyridin-2-yl)-1-[(quinazolin-4-yloxy)acetyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397266
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.509183
• LogD (pH = 7.4): 1.6264043
• Log P: 1.6281424
• 摩尔折射率: 104.0162 cm^3
• 极化性: 41.177067 Å^3
• 极化表面积: 88.44 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: 6
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.94
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 4