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

• ChemBase ID: 729552
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: n1c(N2CC(CO)(CCOc3ccccc3)CCC2)ccnc1N
• Canonical SMILES: OCC1(CCCN(C1)c1ccnc(n1)N)CCOc1ccccc1
• InChI: InChI=1S/C18H24N4O2/c19-17-20-10-7-16(21-17)22-11-4-8-18(13-22,14-23)9-12-24-15-5-2-1-3-6-15/h1-3,5-7,10,23H,4,8-9,11-14H2,(H2,19,20,21)
• InChIKey: WMFMBPIQXGQDRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.059113
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.9413793
• LogD (pH = 7.4): 2.0101082
• Log P: 2.2567072
• Molar Refractivity: 95.6868 cm^3
• Polarizability: 35.71049 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.12
• LOG S: -3.4
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 6