(4S)-1-[(1-benzyl-1H-imidazol-2-yl)methyl]-3,3,4-trimethylpiperidin-4-ol

• ChemBase ID: 410689
• Molecular Formular: C19H27N3O
• Molecular Mass: 313.43718
• Monoisotopic Mass: 313.2154125
• SMILES: c1(n(ccn1)Cc1ccccc1)CN1CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: C[C@]1(O)CCN(CC1(C)C)Cc1nccn1Cc1ccccc1
• InChI: InChI=1S/C19H27N3O/c1-18(2)15-21(11-9-19(18,3)23)14-17-20-10-12-22(17)13-16-7-5-4-6-8-16/h4-8,10,12,23H,9,11,13-15H2,1-3H3/t19-/m0/s1
• InChIKey: INLHBFWUYZDMIO-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-1-[(1-benzyl-1H-imidazol-2-yl)methyl]-3,3,4-trimethylpiperidin-4-ol
• IUPAC Traditional name: (4S)-1-[(1-benzylimidazol-2-yl)methyl]-3,3,4-trimethylpiperidin-4-ol
• Synonyms: (4S*)-1-[(1-benzyl-1H-imidazol-2-yl)methyl]-3,3,4-trimethylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.505544
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7358647
• LogD (pH = 7.4): 2.1586728
• Log P: 2.3877995
• Molar Refractivity: 93.5136 cm^3
• Polarizability: 36.49807 Å^3
• Polar Surface Area: 41.29 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: 2.68
• LOG S: -2.77
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 4