2-(4,6-dimethyl-1-benzofuran-3-yl)-1-[4-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 564952
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(c2c(oc1)cc(cc2C)C)CC(=O)N1CCC(c2cc(ncn2)O)CC1
• Canonical SMILES: Oc1ncnc(c1)C1CCN(CC1)C(=O)Cc1coc2c1c(C)cc(c2)C
• InChI: InChI=1S/C21H23N3O3/c1-13-7-14(2)21-16(11-27-18(21)8-13)9-20(26)24-5-3-15(4-6-24)17-10-19(25)23-12-22-17/h7-8,10-12,15H,3-6,9H2,1-2H3,(H,22,23,25)
• InChIKey: QBSIWKSZQIJACZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,6-dimethyl-1-benzofuran-3-yl)-1-[4-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4,6-dimethyl-1-benzofuran-3-yl)-1-[4-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]ethanone
• 别名: 6-{1-[(4,6-dimethyl-1-benzofuran-3-yl)acetyl]piperidin-4-yl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.725292
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.205821
• LogD (pH = 7.4): 3.2058036
• Log P: 3.205824
• 摩尔折射率: 103.2511 cm^3
• 极化性: 40.00575 Å^3
• 极化表面积: 79.46 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: 5
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.58
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 3