(1r,4r)-4-[5-(pentan-2-yl)-4-phenyl-1H-imidazol-1-yl]cyclohexan-1-ol

• ChemBase ID: 574959
• Molecular Formular: C20H28N2O
• Molecular Mass: 312.44912
• Monoisotopic Mass: 312.22016353
• SMILES: n1(c(c(nc1)c1ccccc1)C(CCC)C)[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: CCCC(c1n(cnc1c1ccccc1)[C@@H]1CC[C@H](CC1)O)C
• InChI: InChI=1S/C20H28N2O/c1-3-7-15(2)20-19(16-8-5-4-6-9-16)21-14-22(20)17-10-12-18(23)13-11-17/h4-6,8-9,14-15,17-18,23H,3,7,10-13H2,1-2H3/t15?,17-,18-
• InChIKey: UNCUQZOOANRHDM-DNLFPKPLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-[5-(pentan-2-yl)-4-phenyl-1H-imidazol-1-yl]cyclohexan-1-ol
• IUPAC Traditional name: (1r,4r)-4-[5-(pentan-2-yl)-4-phenylimidazol-1-yl]cyclohexan-1-ol
• Synonyms: trans-4-[5-(1-methylbutyl)-4-phenyl-1H-imidazol-1-yl]cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.255495
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9353402
• LogD (pH = 7.4): 4.4811115
• Log P: 4.500273
• Molar Refractivity: 94.7047 cm^3
• Polarizability: 38.137215 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.98
• LOG S: -4.88
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 5