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

• ChemBase ID: 788226
• Molecular Formular: C21H22FN3O2
• Molecular Mass: 367.4166832
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1-{[5-(2-fluorophenyl)furan-2-yl]methyl}piperidin-3-yl)-2-methylpyrimidin-4-ol
• IUPAC Traditional name: 6-(1-{[5-(2-fluorophenyl)furan-2-yl]methyl}piperidin-3-yl)-2-methylpyrimidin-4-ol
• Synonyms: 6-(1-{[5-(2-fluorophenyl)-2-furyl]methyl}-3-piperidinyl)-2-methyl-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.673609
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3590641
• LogD (pH = 7.4): 3.149617
• Log P: 4.1334896
• Molar Refractivity: 102.0385 cm^3
• Polarizability: 39.73955 Å^3
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.77
• LOG S: -3.24
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 4