6-(1-{[5-(2-fluorophenyl)furan-2-yl]methyl}piperidin-3-yl)-2-methylpyrimidin-4-ol

• ChemBase编号: 788226
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: c1(oc(cc1)CN1CC(c2nc(nc(c2)O)C)CCC1)c1c(F)cccc1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)Cc1ccc(o1)c1ccccc1F
• InChI: InChI=1S/C21H22FN3O2/c1-14-23-19(11-21(26)24-14)15-5-4-10-25(12-15)13-16-8-9-20(27-16)17-6-2-3-7-18(17)22/h2-3,6-9,11,15H,4-5,10,12-13H2,1H3,(H,23,24,26)
• InChIKey: HIDRZTBWQVCAFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-{[5-(2-fluorophenyl)furan-2-yl]methyl}piperidin-3-yl)-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-(1-{[5-(2-fluorophenyl)furan-2-yl]methyl}piperidin-3-yl)-2-methylpyrimidin-4-ol
• 别名: 6-(1-{[5-(2-fluorophenyl)-2-furyl]methyl}-3-piperidinyl)-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.673609
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3590641
• LogD (pH = 7.4): 3.149617
• Log P: 4.1334896
• 摩尔折射率: 102.0385 cm^3
• 极化性: 39.73955 Å^3
• 极化表面积: 62.39 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: 1
• Log P: 2.77
• LOG S: -3.24
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 4