[1-(4-aminopyrimidin-2-yl)-3-(2-phenylethyl)piperidin-3-yl]methanol

• ChemBase ID: 505019
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: c1(nc(ccn1)N)N1CC(CCc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1nccc(n1)N)CCc1ccccc1
• InChI: InChI=1S/C18H24N4O/c19-16-8-11-20-17(21-16)22-12-4-9-18(13-22,14-23)10-7-15-5-2-1-3-6-15/h1-3,5-6,8,11,23H,4,7,9-10,12-14H2,(H2,19,20,21)
• InChIKey: BKRPCNBMFGYXOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(4-aminopyrimidin-2-yl)-3-(2-phenylethyl)piperidin-3-yl]methanol
• IUPAC Traditional name: [1-(4-aminopyrimidin-2-yl)-3-(2-phenylethyl)piperidin-3-yl]methanol
• Synonyms: [1-(4-aminopyrimidin-2-yl)-3-(2-phenylethyl)piperidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.069889
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.675319
• LogD (pH = 7.4): 2.7511775
• Log P: 2.9376068
• Molar Refractivity: 94.1942 cm^3
• Polarizability: 34.954308 Å^3
• Polar Surface Area: 75.27 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: 3.51
• LOG S: -4.48
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 5