1-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(4-fluorophenyl)-2-hydroxyethan-1-one

• ChemBase ID: 495784
• Molecular Formular: C20H26FN3O2
• Molecular Mass: 359.4377432
• Monoisotopic Mass: 359.20090531
• SMILES: C(=O)(N1CCC(c2n(ccn2)CCCC)CC1)C(c1ccc(cc1)F)O
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)C(=O)C(c1ccc(cc1)F)O
• InChI: InChI=1S/C20H26FN3O2/c1-2-3-11-23-14-10-22-19(23)16-8-12-24(13-9-16)20(26)18(25)15-4-6-17(21)7-5-15/h4-7,10,14,16,18,25H,2-3,8-9,11-13H2,1H3
• InChIKey: HOXJRKQZKGWSQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(4-fluorophenyl)-2-hydroxyethan-1-one
• IUPAC Traditional name: 1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]-2-(4-fluorophenyl)-2-hydroxyethanone
• Synonyms: 2-[4-(1-butyl-1H-imidazol-2-yl)-1-piperidinyl]-1-(4-fluorophenyl)-2-oxoethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.414551
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.819386
• LogD (pH = 7.4): 2.4701555
• Log P: 2.500819
• Molar Refractivity: 98.4978 cm^3
• Polarizability: 37.678658 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: 2.61
• LOG S: -4.05
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6