[1-(4-aminopyrimidin-2-yl)-4-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanol

• ChemBase ID: 645603
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: n1c(N2CCC(Cc3ccc(cc3)OC)(CC2)CO)nccc1N
• Canonical SMILES: OCC1(CCN(CC1)c1nccc(n1)N)Cc1ccc(cc1)OC
• InChI: InChI=1S/C18H24N4O2/c1-24-15-4-2-14(3-5-15)12-18(13-23)7-10-22(11-8-18)17-20-9-6-16(19)21-17/h2-6,9,23H,7-8,10-13H2,1H3,(H2,19,20,21)
• InChIKey: VBPCQBQJYDNCRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(4-aminopyrimidin-2-yl)-4-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanol
• IUPAC Traditional name: [1-(4-aminopyrimidin-2-yl)-4-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanol
• Synonyms: [1-(4-aminopyrimidin-2-yl)-4-(4-methoxybenzyl)piperidin-4-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.094914
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.9148766
• LogD (pH = 7.4): 1.9909259
• Log P: 2.1794596
• Molar Refractivity: 96.2104 cm^3
• Polarizability: 35.63227 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: 3.03
• LOG S: -4.18
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 5