(2S)-2-hydroxy-3-phenyl-1-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one

• ChemBase ID: 552296
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: c1(n(ccn1)C(C)C)C1CCN(C(=O)[C@H](Cc2ccccc2)O)CC1
• Canonical SMILES: O=C([C@H](Cc1ccccc1)O)N1CCC(CC1)c1nccn1C(C)C
• InChI: InChI=1S/C20H27N3O2/c1-15(2)23-13-10-21-19(23)17-8-11-22(12-9-17)20(25)18(24)14-16-6-4-3-5-7-16/h3-7,10,13,15,17-18,24H,8-9,11-12,14H2,1-2H3/t18-/m0/s1
• InChIKey: XGYNPEVOTNDTHP-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-hydroxy-3-phenyl-1-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: (2S)-2-hydroxy-1-[4-(1-isopropylimidazol-2-yl)piperidin-1-yl]-3-phenylpropan-1-one
• Synonyms: (2S)-1-[4-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]-1-oxo-3-phenyl-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.080726
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4273305
• LogD (pH = 7.4): 2.0671961
• Log P: 2.0962622
• Molar Refractivity: 98.3302 cm^3
• Polarizability: 38.008816 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.15
• LOG S: -3.53
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5