6-{1-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperidin-4-yl}-2-methylpyrimidin-4-ol

• ChemBase编号: 612605
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: C(=O)(N1CCC(c2nc(nc(c2)O)C)CC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C22H29N3O3/c1-15-23-19(14-20(26)24-15)17-8-11-25(12-9-17)21(27)18-6-4-5-16(13-18)7-10-22(2,3)28/h4-6,13-14,17,28H,7-12H2,1-3H3,(H,23,24,26)
• InChIKey: QMMOOVTWRVIYHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperidin-4-yl}-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-{1-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperidin-4-yl}-2-methylpyrimidin-4-ol
• 别名: 6-{1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-4-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.000807
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0683973
• LogD (pH = 7.4): 3.0683985
• Log P: 3.0684092
• 摩尔折射率: 110.1295 cm^3
• 极化性: 41.56748 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: 0.28
• LOG S: -3.54
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 5