2-(2-{[4-(3-hydroxyphenyl)piperidin-1-yl]methyl}phenyl)-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 344649
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c1([nH]c(=O)cc(n1)C)c1c(CN2CCC(c3cc(O)ccc3)CC2)cccc1
• Canonical SMILES: Oc1cccc(c1)C1CCN(CC1)Cc1ccccc1c1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C23H25N3O2/c1-16-13-22(28)25-23(24-16)21-8-3-2-5-19(21)15-26-11-9-17(10-12-26)18-6-4-7-20(27)14-18/h2-8,13-14,17,27H,9-12,15H2,1H3,(H,24,25,28)
• InChIKey: LDBQBUFXBFUCHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[4-(3-hydroxyphenyl)piperidin-1-yl]methyl}phenyl)-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(2-{[4-(3-hydroxyphenyl)piperidin-1-yl]methyl}phenyl)-6-methyl-3H-pyrimidin-4-one
• 别名: 2-(2-{[4-(3-hydroxyphenyl)piperidin-1-yl]methyl}phenyl)-6-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.740755
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.21617295
• LogD (pH = 7.4): 1.760054
• Log P: 2.8431504
• 摩尔折射率: 113.1485 cm^3
• 极化性: 42.458206 Å^3
• 极化表面积: 64.93 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: 4
• 质子供体: 2
• Log P: 2.78
• LOG S: -3.73
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4