3-{2-amino-4-[4-(4-fluorophenoxy)piperidin-1-yl]-6-methylpyrimidin-5-yl}propanoic acid

• ChemBase ID: 536912
• Molecular Formular: C19H23FN4O3
• Molecular Mass: 374.4093232
• Monoisotopic Mass: 374.17541884
• SMILES: c1(nc(nc(c1CCC(=O)O)C)N)N1CCC(CC1)Oc1ccc(F)cc1
• Canonical SMILES: OC(=O)CCc1c(C)nc(nc1N1CCC(CC1)Oc1ccc(cc1)F)N
• InChI: InChI=1S/C19H23FN4O3/c1-12-16(6-7-17(25)26)18(23-19(21)22-12)24-10-8-15(9-11-24)27-14-4-2-13(20)3-5-14/h2-5,15H,6-11H2,1H3,(H,25,26)(H2,21,22,23)
• InChIKey: FTYCQFFAQNAXBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-amino-4-[4-(4-fluorophenoxy)piperidin-1-yl]-6-methylpyrimidin-5-yl}propanoic acid
• IUPAC Traditional name: 3-{2-amino-4-[4-(4-fluorophenoxy)piperidin-1-yl]-6-methylpyrimidin-5-yl}propanoic acid
• Synonyms: 3-{2-amino-4-[4-(4-fluorophenoxy)piperidin-1-yl]-6-methylpyrimidin-5-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9967194
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.45805714
• LogD (pH = 7.4): 0.33421835
• Log P: 0.4485216
• Molar Refractivity: 100.8115 cm^3
• Polarizability: 37.102345 Å^3
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.6
• LOG S: -4.63
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 6