[2-(4-{[4-(propan-2-yloxy)phenyl]methyl}piperazin-1-yl)pyridin-4-yl]methanol

• ChemBase ID: 455889
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: N1(c2nccc(c2)CO)CCN(Cc2ccc(OC(C)C)cc2)CC1
• Canonical SMILES: OCc1ccnc(c1)N1CCN(CC1)Cc1ccc(cc1)OC(C)C
• InChI: InChI=1S/C20H27N3O2/c1-16(2)25-19-5-3-17(4-6-19)14-22-9-11-23(12-10-22)20-13-18(15-24)7-8-21-20/h3-8,13,16,24H,9-12,14-15H2,1-2H3
• InChIKey: AAQOIRUOMONTKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-{[4-(propan-2-yloxy)phenyl]methyl}piperazin-1-yl)pyridin-4-yl]methanol
• IUPAC Traditional name: (2-{4-[(4-isopropoxyphenyl)methyl]piperazin-1-yl}pyridin-4-yl)methanol
• Synonyms: {2-[4-(4-isopropoxybenzyl)piperazin-1-yl]pyridin-4-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.898099
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.86201805
• LogD (pH = 7.4): 2.5759778
• Log P: 2.8780293
• Molar Refractivity: 101.7524 cm^3
• Polarizability: 38.82406 Å^3
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.09
• LOG S: -2.46
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 6