(3S,4R)-3-benzyl-1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-methylpiperidin-4-ol

• ChemBase ID: 559364
• Molecular Formular: C20H29N3O
• Molecular Mass: 327.46376
• Monoisotopic Mass: 327.23106256
• SMILES: c1([nH]c(nc1C)CC)CN1C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O)C
• InChI: InChI=1S/C20H29N3O/c1-4-19-21-15(2)18(22-19)14-23-11-10-20(3,24)17(13-23)12-16-8-6-5-7-9-16/h5-9,17,24H,4,10-14H2,1-3H3,(H,21,22)/t17-,20+/m0/s1
• InChIKey: BSQAEISDMSDFEP-FXAWDEMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-3-benzyl-1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-methylpiperidin-4-ol
• IUPAC Traditional name: (3S,4R)-3-benzyl-1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]-4-methylpiperidin-4-ol
• Synonyms: (3S*,4R*)-3-benzyl-1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-methylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.264092
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0653561
• LogD (pH = 7.4): 1.1252625
• Log P: 2.327477
• Molar Refractivity: 98.567 cm^3
• Polarizability: 38.190018 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.93
• LOG S: -2.23
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 5