6-{1-[1-(2-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]piperidin-4-yl}pyrimidin-4-ol

• ChemBase ID: 356204
• Molecular Formular: C21H24FN3O2
• Molecular Mass: 369.4325632
• Monoisotopic Mass: 369.18525524
• SMILES: C1(C(C1)(C)C)(C(=O)N1CCC(c2cc(ncn2)O)CC1)c1c(F)cccc1
• Canonical SMILES: Oc1ncnc(c1)C1CCN(CC1)C(=O)C1(CC1(C)C)c1ccccc1F
• InChI: InChI=1S/C21H24FN3O2/c1-20(2)12-21(20,15-5-3-4-6-16(15)22)19(27)25-9-7-14(8-10-25)17-11-18(26)24-13-23-17/h3-6,11,13-14H,7-10,12H2,1-2H3,(H,23,24,26)
• InChIKey: WWAWSPVTXCBTPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{1-[1-(2-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]piperidin-4-yl}pyrimidin-4-ol
• IUPAC Traditional name: 6-{1-[1-(2-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]piperidin-4-yl}pyrimidin-4-ol
• Synonyms: 6-(1-{[1-(2-fluorophenyl)-2,2-dimethylcyclopropyl]carbonyl}piperidin-4-yl)pyrimidin-4-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 2.0
• LOG S: -3.6

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 11.725292
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3848977
• LogD (pH = 7.4): 3.3848803
• Log P: 3.3849006
• Molar Refractivity: 100.841 cm^3
• Polarizability: 38.41856 Å^3
• Polar Surface Area: 66.32 Å^2