{3-[(4-fluorophenyl)methyl]-1-[4-(methylamino)pyrimidin-2-yl]piperidin-3-yl}methanol

• ChemBase ID: 463052
• Molecular Formular: C18H23FN4O
• Molecular Mass: 330.3998232
• Monoisotopic Mass: 330.1855896
• SMILES: c1(nc(ccn1)NC)N1CC(Cc2ccc(F)cc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1nccc(n1)NC)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H23FN4O/c1-20-16-7-9-21-17(22-16)23-10-2-8-18(12-23,13-24)11-14-3-5-15(19)6-4-14/h3-7,9,24H,2,8,10-13H2,1H3,(H,20,21,22)
• InChIKey: SHRZDXILHSOFSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(4-fluorophenyl)methyl]-1-[4-(methylamino)pyrimidin-2-yl]piperidin-3-yl}methanol
• IUPAC Traditional name: {3-[(4-fluorophenyl)methyl]-1-[4-(methylamino)pyrimidin-2-yl]piperidin-3-yl}methanol
• Synonyms: {3-(4-fluorobenzyl)-1-[4-(methylamino)pyrimidin-2-yl]piperidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.05962
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7109041
• LogD (pH = 7.4): 2.7796845
• Log P: 2.9374442
• Molar Refractivity: 95.303 cm^3
• Polarizability: 34.623436 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.91
• LOG S: -4.95
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 5