1-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(3-hydroxyphenyl)ethan-1-one

• ChemBase ID: 449513
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: c1(C2CN(C(=O)Cc3cc(O)ccc3)CCC2)n(ccn1)CCCC
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)Cc1cccc(c1)O
• InChI: InChI=1S/C20H27N3O2/c1-2-3-10-22-12-9-21-20(22)17-7-5-11-23(15-17)19(25)14-16-6-4-8-18(24)13-16/h4,6,8-9,12-13,17,24H,2-3,5,7,10-11,14-15H2,1H3
• InChIKey: ZMHVVDVKBBFMTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.438361
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.257834
• LogD (pH = 7.4): 2.892763
• Log P: 2.9256177
• Molar Refractivity: 98.7701 cm^3
• Polarizability: 37.99195 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.49
• LOG S: -3.24
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6