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

• ChemBase编号: 407283
• 分子式: C24H26FN3O2
• 平均质量: 407.4805432
• 单一同位素质量: 407.20090531
• SMILES: c1(nc(cc(=O)[nH]1)Cc1cc(F)ccc1)c1ccc(CN2CCC(CC2)CO)cc1
• Canonical SMILES: OCC1CCN(CC1)Cc1ccc(cc1)c1nc(Cc2cccc(c2)F)cc(=O)[nH]1
• InChI: InChI=1S/C24H26FN3O2/c25-21-3-1-2-19(12-21)13-22-14-23(30)27-24(26-22)20-6-4-17(5-7-20)15-28-10-8-18(16-29)9-11-28/h1-7,12,14,18,29H,8-11,13,15-16H2,(H,26,27,30)
• InChIKey: ZEXIZBYEDOOOPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.077991
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.032400124
• LogD (pH = 7.4): 1.7206477
• Log P: 2.5616562
• 摩尔折射率: 117.7597 cm^3
• 极化性: 44.0349 Å^3
• 极化表面积: 64.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.58
• LOG S: -4.37
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6