6-[1-(2-hydroxy-4-methylbenzoyl)piperidin-4-yl]-2-methylpyrimidin-4-ol

• ChemBase编号: 555054
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(C(=O)N2CCC(c3nc(nc(c3)O)C)CC2)c(cc(cc1)C)O
• Canonical SMILES: Cc1ccc(c(c1)O)C(=O)N1CCC(CC1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C18H21N3O3/c1-11-3-4-14(16(22)9-11)18(24)21-7-5-13(6-8-21)15-10-17(23)20-12(2)19-15/h3-4,9-10,13,22H,5-8H2,1-2H3,(H,19,20,23)
• InChIKey: AERMFUAXFVRIRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.278248
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4388916
• LogD (pH = 7.4): 3.385893
• Log P: 3.4396234
• 摩尔折射率: 91.9227 cm^3
• 极化性: 34.2044 Å^3
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.39
• LOG S: -1.34
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 2