5-{[4-(3-fluorophenoxy)piperidin-1-yl]methyl}-N-propylpyrimidin-2-amine

• ChemBase ID: 466731
• Molecular Formular: C19H25FN4O
• Molecular Mass: 344.4264032
• Monoisotopic Mass: 344.20123966
• SMILES: c1(ncc(CN2CCC(Oc3cc(F)ccc3)CC2)cn1)NCCC
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCC(CC1)Oc1cccc(c1)F
• InChI: InChI=1S/C19H25FN4O/c1-2-8-21-19-22-12-15(13-23-19)14-24-9-6-17(7-10-24)25-18-5-3-4-16(20)11-18/h3-5,11-13,17H,2,6-10,14H2,1H3,(H,21,22,23)
• InChIKey: NCKPKMPCMQFBHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(3-fluorophenoxy)piperidin-1-yl]methyl}-N-propylpyrimidin-2-amine
• IUPAC Traditional name: 5-{[4-(3-fluorophenoxy)piperidin-1-yl]methyl}-N-propylpyrimidin-2-amine
• Synonyms: 5-{[4-(3-fluorophenoxy)-1-piperidinyl]methyl}-N-propyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.871959
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.91420066
• LogD (pH = 7.4): 2.5118616
• Log P: 2.8169398
• Molar Refractivity: 98.878 cm^3
• Polarizability: 36.973686 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.11
• LOG S: -3.36
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 7