1-{4-[4-(1-hydroxyethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-2-(2-methoxyphenyl)ethan-1-one

• ChemBase ID: 380301
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: n1nc(cn1C1CCN(C(=O)Cc2c(OC)cccc2)CC1)C(O)C
• Canonical SMILES: COc1ccccc1CC(=O)N1CCC(CC1)n1nnc(c1)C(O)C
• InChI: InChI=1S/C18H24N4O3/c1-13(23)16-12-22(20-19-16)15-7-9-21(10-8-15)18(24)11-14-5-3-4-6-17(14)25-2/h3-6,12-13,15,23H,7-11H2,1-2H3
• InChIKey: PEBALMBOUUKIAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-(1-hydroxyethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-2-(2-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-{4-[4-(1-hydroxyethyl)-1,2,3-triazol-1-yl]piperidin-1-yl}-2-(2-methoxyphenyl)ethanone
• Synonyms: 1-(1-{1-[(2-methoxyphenyl)acetyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.81668
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8334845
• LogD (pH = 7.4): 0.83348525
• Log P: 0.8334854
• Molar Refractivity: 105.0134 cm^3
• Polarizability: 36.06203 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.06
• LOG S: -2.61
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 5