3-(1H-imidazol-1-yl)-1-[4-(2-methoxyphenoxy)piperidin-1-yl]butan-1-one

• ChemBase ID: 436199
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: C(=O)(N1CCC(Oc2c(OC)cccc2)CC1)CC(n1cncc1)C
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)CC(n1cncc1)C
• InChI: InChI=1S/C19H25N3O3/c1-15(22-12-9-20-14-22)13-19(23)21-10-7-16(8-11-21)25-18-6-4-3-5-17(18)24-2/h3-6,9,12,14-16H,7-8,10-11,13H2,1-2H3
• InChIKey: CCXDLFIVIWEXRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-1-yl)-1-[4-(2-methoxyphenoxy)piperidin-1-yl]butan-1-one
• IUPAC Traditional name: 3-(imidazol-1-yl)-1-[4-(2-methoxyphenoxy)piperidin-1-yl]butan-1-one
• Synonyms: 1-[3-(1H-imidazol-1-yl)butanoyl]-4-(2-methoxyphenoxy)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.81569725
• LogD (pH = 7.4): 1.2802558
• Log P: 1.3449724
• Molar Refractivity: 95.1753 cm^3
• Polarizability: 36.99177 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.97
• LOG S: -3.39
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 6