(3S,4R)-1-[(1-benzyl-1H-imidazol-5-yl)methyl]-4-methylpiperidine-3,4-diol

• ChemBase ID: 382232
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: n1(c(CN2C[C@@H]([C@@](CC2)(O)C)O)cnc1)Cc1ccccc1
• Canonical SMILES: O[C@H]1CN(CC[C@@]1(C)O)Cc1cncn1Cc1ccccc1
• InChI: InChI=1S/C17H23N3O2/c1-17(22)7-8-19(12-16(17)21)11-15-9-18-13-20(15)10-14-5-3-2-4-6-14/h2-6,9,13,16,21-22H,7-8,10-12H2,1H3/t16-,17+/m0/s1
• InChIKey: MNXMVNPOEJJRSH-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[(1-benzyl-1H-imidazol-5-yl)methyl]-4-methylpiperidine-3,4-diol
• IUPAC Traditional name: (3S,4R)-1-[(3-benzylimidazol-4-yl)methyl]-4-methylpiperidine-3,4-diol
• Synonyms: (3S*,4R*)-1-[(1-benzyl-1H-imidazol-5-yl)methyl]-4-methylpiperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.479684
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1530668
• LogD (pH = 7.4): 0.2619693
• Log P: 0.57266444
• Molar Refractivity: 86.4019 cm^3
• Polarizability: 33.420586 Å^3
• Polar Surface Area: 61.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.21
• LOG S: -0.57
• Polar Surface Area: 61.52 Å^2
• Rotatable Bonds: 4