4-(1-{[3-(1H-imidazol-2-yl)phenyl]methyl}piperidin-4-yl)morpholine

• ChemBase ID: 489692
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: c1(ncc[nH]1)c1cc(CN2CCC(N3CCOCC3)CC2)ccc1
• Canonical SMILES: O1CCN(CC1)C1CCN(CC1)Cc1cccc(c1)c1ncc[nH]1
• InChI: InChI=1S/C19H26N4O/c1-2-16(14-17(3-1)19-20-6-7-21-19)15-22-8-4-18(5-9-22)23-10-12-24-13-11-23/h1-3,6-7,14,18H,4-5,8-13,15H2,(H,20,21)
• InChIKey: URBMQMMTLQNQEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{[3-(1H-imidazol-2-yl)phenyl]methyl}piperidin-4-yl)morpholine
• IUPAC Traditional name: 4-(1-{[3-(1H-imidazol-2-yl)phenyl]methyl}piperidin-4-yl)morpholine
• Synonyms: 4-{1-[3-(1H-imidazol-2-yl)benzyl]-4-piperidinyl}morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.661314
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.969562
• LogD (pH = 7.4): -0.084789895
• Log P: 1.6292485
• Molar Refractivity: 107.1827 cm^3
• Polarizability: 38.125233 Å^3
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.73
• LOG S: -1.89
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 4