(1S,2S)-2-{5-[4-(2-hydroxyethoxy)phenyl]-4-phenyl-1H-imidazol-1-yl}cyclohexan-1-ol

• ChemBase ID: 567797
• Molecular Formular: C23H26N2O3
• Molecular Mass: 378.46414
• Monoisotopic Mass: 378.1943427
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccc(cc1)OCCO)[C@@H]1[C@@H](O)CCCC1
• Canonical SMILES: OCCOc1ccc(cc1)c1c(ncn1[C@H]1CCCC[C@@H]1O)c1ccccc1
• InChI: InChI=1S/C23H26N2O3/c26-14-15-28-19-12-10-18(11-13-19)23-22(17-6-2-1-3-7-17)24-16-25(23)20-8-4-5-9-21(20)27/h1-3,6-7,10-13,16,20-21,26-27H,4-5,8-9,14-15H2/t20-,21-/m0/s1
• InChIKey: YMOQPYPJIRFOMZ-SFTDATJTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-2-{5-[4-(2-hydroxyethoxy)phenyl]-4-phenyl-1H-imidazol-1-yl}cyclohexan-1-ol
• IUPAC Traditional name: (1S,2S)-2-{5-[4-(2-hydroxyethoxy)phenyl]-4-phenylimidazol-1-yl}cyclohexan-1-ol
• Synonyms: (1S*,2S*)-2-{5-[4-(2-hydroxyethoxy)phenyl]-4-phenyl-1H-imidazol-1-yl}cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4131975
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.309906
• LogD (pH = 7.4): 3.5508933
• Log P: 3.5553477
• Molar Refractivity: 108.8186 cm^3
• Polarizability: 44.921093 Å^3
• Polar Surface Area: 67.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.3
• LOG S: -4.78
• Polar Surface Area: 67.51 Å^2
• Rotatable Bonds: 6