2-(4-chlorophenyl)-2-hydroxy-1-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 694432
• Molecular Formular: C19H24ClN3O2
• Molecular Mass: 361.86576
• Monoisotopic Mass: 361.1557047
• SMILES: c1(n(ccn1)C(C)C)C1CCN(C(=O)C(c2ccc(cc2)Cl)O)CC1
• Canonical SMILES: Clc1ccc(cc1)C(C(=O)N1CCC(CC1)c1nccn1C(C)C)O
• InChI: InChI=1S/C19H24ClN3O2/c1-13(2)23-12-9-21-18(23)15-7-10-22(11-8-15)19(25)17(24)14-3-5-16(20)6-4-14/h3-6,9,12-13,15,17,24H,7-8,10-11H2,1-2H3
• InChIKey: FJUNVRASHYHOPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-2-hydroxy-1-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(4-chlorophenyl)-2-hydroxy-1-[4-(1-isopropylimidazol-2-yl)piperidin-1-yl]ethanone
• Synonyms: 1-(4-chlorophenyl)-2-[4-(1-isopropyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.411588
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7427139
• LogD (pH = 7.4): 2.3825762
• Log P: 2.4116457
• Molar Refractivity: 98.38 cm^3
• Polarizability: 38.039722 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.44
• LOG S: -3.92
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4