N-{1-[(4-fluorophenyl)methyl]piperidin-3-yl}-4-hydroxy-2-methylpyrimidine-5-carboxamide

• ChemBase ID: 742762
• Molecular Formular: C18H21FN4O2
• Molecular Mass: 344.3833432
• Monoisotopic Mass: 344.16485415
• SMILES: c1(C(=O)NC2CN(Cc3ccc(F)cc3)CCC2)c(nc(nc1)C)O
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC(C1)NC(=O)c1cnc(nc1O)C
• InChI: InChI=1S/C18H21FN4O2/c1-12-20-9-16(17(24)21-12)18(25)22-15-3-2-8-23(11-15)10-13-4-6-14(19)7-5-13/h4-7,9,15H,2-3,8,10-11H2,1H3,(H,22,25)(H,20,21,24)
• InChIKey: QHKDTPLZCUPDDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(4-fluorophenyl)methyl]piperidin-3-yl}-4-hydroxy-2-methylpyrimidine-5-carboxamide
• IUPAC Traditional name: N-{1-[(4-fluorophenyl)methyl]piperidin-3-yl}-4-hydroxy-2-methylpyrimidine-5-carboxamide
• Synonyms: N-[1-(4-fluorobenzyl)piperidin-3-yl]-4-hydroxy-2-methylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.94787
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3081528
• LogD (pH = 7.4): 2.7106767
• Log P: 2.8743699
• Molar Refractivity: 93.6755 cm^3
• Polarizability: 34.88661 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.6
• LOG S: -3.08
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4