6-{1-[5-(4-methoxyphenyl)furan-2-carbonyl]piperidin-3-yl}pyrimidin-4-ol

• ChemBase编号: 652876
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: c1(C(=O)N2CC(c3cc(ncn3)O)CCC2)oc(cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)N1CCCC(C1)c1ncnc(c1)O
• InChI: InChI=1S/C21H21N3O4/c1-27-16-6-4-14(5-7-16)18-8-9-19(28-18)21(26)24-10-2-3-15(12-24)17-11-20(25)23-13-22-17/h4-9,11,13,15H,2-3,10,12H2,1H3,(H,22,23,25)
• InChIKey: BFXNYTQLAUMATC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[5-(4-methoxyphenyl)furan-2-carbonyl]piperidin-3-yl}pyrimidin-4-ol
• IUPAC传统名: 6-{1-[5-(4-methoxyphenyl)furan-2-carbonyl]piperidin-3-yl}pyrimidin-4-ol
• 别名: 6-{1-[5-(4-methoxyphenyl)-2-furoyl]piperidin-3-yl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.721424
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.665399
• LogD (pH = 7.4): 2.6653812
• Log P: 2.6654017
• 摩尔折射率: 103.99 cm^3
• 极化性: 40.3917 Å^3
• 极化表面积: 88.69 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: 6
• 质子供体: 1
• Log P: 1.35
• LOG S: -3.12
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 4