6-{1-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperidin-3-yl}pyrimidin-4-ol

• ChemBase编号: 537599
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)CC(c2cc(ncn2)O)CCC1
• Canonical SMILES: Oc1ncnc(c1)C1CCCN(C1)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C21H27N3O3/c1-21(2,27)9-8-15-5-3-6-16(11-15)20(26)24-10-4-7-17(13-24)18-12-19(25)23-14-22-18/h3,5-6,11-12,14,17,27H,4,7-10,13H2,1-2H3,(H,22,23,25)
• InChIKey: VMGHPCLLMKRNLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperidin-3-yl}pyrimidin-4-ol
• IUPAC传统名: 6-{1-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperidin-3-yl}pyrimidin-4-ol
• 别名: 6-{1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-3-piperidinyl}-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.72133
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8586287
• LogD (pH = 7.4): 2.858611
• Log P: 2.8586316
• 摩尔折射率: 105.3511 cm^3
• 极化性: 39.803867 Å^3
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.01
• LOG S: -3.21
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 5