[1-(6-aminopyrimidin-4-yl)-4-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanol

• ChemBase ID: 780104
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(N2CCC(Cc3ccc(cc3)OC)(CC2)CO)cc(ncn1)N
• Canonical SMILES: OCC1(CCN(CC1)c1ncnc(c1)N)Cc1ccc(cc1)OC
• InChI: InChI=1S/C18H24N4O2/c1-24-15-4-2-14(3-5-15)11-18(12-23)6-8-22(9-7-18)17-10-16(19)20-13-21-17/h2-5,10,13,23H,6-9,11-12H2,1H3,(H2,19,20,21)
• InChIKey: UFKHEFKSVJSOEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(6-aminopyrimidin-4-yl)-4-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanol
• IUPAC Traditional name: [1-(6-aminopyrimidin-4-yl)-4-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanol
• Synonyms: [1-(6-aminopyrimidin-4-yl)-4-(4-methoxybenzyl)piperidin-4-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.094916
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.55547905
• LogD (pH = 7.4): 1.8774445
• Log P: 2.095131
• Molar Refractivity: 96.5779 cm^3
• Polarizability: 35.628048 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.03
• LOG S: -3.33
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 5