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

• ChemBase编号: 599268
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1([nH]c(=O)cc(n1)C)c1cc(CN2CCC(c3cnccc3)(CC2)O)ccc1
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)c1cccc(c1)CN1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C22H24N4O2/c1-16-12-20(27)25-21(24-16)18-5-2-4-17(13-18)15-26-10-7-22(28,8-11-26)19-6-3-9-23-14-19/h2-6,9,12-14,28H,7-8,10-11,15H2,1H3,(H,24,25,27)
• InChIKey: NCPHVNQVRPGZGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.124203
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3970447
• LogD (pH = 7.4): 0.39240578
• Log P: 0.9530096
• 摩尔折射率: 110.4516 cm^3
• 极化性: 41.639496 Å^3
• 极化表面积: 77.82 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: 5
• 质子供体: 2
• Log P: 0.61
• LOG S: -2.46
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4