2-(3-hydroxyphenyl)-1-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 499784
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: c1(C2CN(C(=O)Cc3cc(O)ccc3)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)Cc1cccc(c1)O
• InChI: InChI=1S/C19H25N3O3/c1-25-11-10-21-9-7-20-19(21)16-5-3-8-22(14-16)18(24)13-15-4-2-6-17(23)12-15/h2,4,6-7,9,12,16,23H,3,5,8,10-11,13-14H2,1H3
• InChIKey: MUSSFWPJCNDJAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-hydroxyphenyl)-1-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(3-hydroxyphenyl)-1-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• Synonyms: 3-(2-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.43835
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.89608884
• LogD (pH = 7.4): 1.5229851
• Log P: 1.5547432
• Molar Refractivity: 95.94 cm^3
• Polarizability: 36.851757 Å^3
• Polar Surface Area: 67.59 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: 0.9
• LOG S: -1.89
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 6