(3S,4R)-3-ethyl-4-methyl-1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)piperidin-4-ol

• ChemBase ID: 846536
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)C(=O)c1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C19H25N3O2/c1-4-15-12-22(11-10-19(15,3)24)18(23)16-13(2)20-17(21-16)14-8-6-5-7-9-14/h5-9,15,24H,4,10-12H2,1-3H3,(H,20,21)/t15-,19+/m0/s1
• InChIKey: WLGIINNYUSFFKT-HNAYVOBHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.572411
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.279287
• LogD (pH = 7.4): 2.285144
• Log P: 2.2854786
• Molar Refractivity: 105.1438 cm^3
• Polarizability: 36.633842 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.62
• LOG S: -3.83
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 3