[2-({4-[(2-methoxypyrimidin-5-yl)methyl]piperazin-1-yl}methyl)phenyl]methanol

• ChemBase ID: 827581
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(ncc(CN2CCN(Cc3c(CO)cccc3)CC2)cn1)OC
• Canonical SMILES: COc1ncc(cn1)CN1CCN(CC1)Cc1ccccc1CO
• InChI: InChI=1S/C18H24N4O2/c1-24-18-19-10-15(11-20-18)12-21-6-8-22(9-7-21)13-16-4-2-3-5-17(16)14-23/h2-5,10-11,23H,6-9,12-14H2,1H3
• InChIKey: STHFKLYGWQYYSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-({4-[(2-methoxypyrimidin-5-yl)methyl]piperazin-1-yl}methyl)phenyl]methanol
• IUPAC Traditional name: [2-({4-[(2-methoxypyrimidin-5-yl)methyl]piperazin-1-yl}methyl)phenyl]methanol
• Synonyms: [2-({4-[(2-methoxypyrimidin-5-yl)methyl]piperazin-1-yl}methyl)phenyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.946132
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.77847147
• LogD (pH = 7.4): 0.89886963
• Log P: 1.3164899
• Molar Refractivity: 95.1528 cm^3
• Polarizability: 36.48088 Å^3
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.58
• LOG S: -1.94
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 6