N-{[(3S,4S)-3-hydroxy-1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]methyl}-2,5-dimethylfuran-3-carboxamide

• ChemBase ID: 758887
• Molecular Formular: C18H26N4O3
• Molecular Mass: 346.42404
• Monoisotopic Mass: 346.20049071
• SMILES: c1(c(oc(c1)C)C)C(=O)NC[C@H]1[C@@H](CN(Cc2c(nc[nH]2)C)CC1)O
• Canonical SMILES: Cc1cc(c(o1)C)C(=O)NC[C@@H]1CCN(C[C@H]1O)Cc1[nH]cnc1C
• InChI: InChI=1S/C18H26N4O3/c1-11-6-15(13(3)25-11)18(24)19-7-14-4-5-22(9-17(14)23)8-16-12(2)20-10-21-16/h6,10,14,17,23H,4-5,7-9H2,1-3H3,(H,19,24)(H,20,21)/t14-,17+/m0/s1
• InChIKey: FILQQLCEGOPFBM-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(3S,4S)-3-hydroxy-1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]methyl}-2,5-dimethylfuran-3-carboxamide
• IUPAC Traditional name: N-{[(3S,4S)-3-hydroxy-1-[(5-methyl-3H-imidazol-4-yl)methyl]piperidin-4-yl]methyl}-2,5-dimethylfuran-3-carboxamide
• Synonyms: N-({(3S*,4S*)-3-hydroxy-1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}methyl)-2,5-dimethyl-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.847444
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.6046257
• LogD (pH = 7.4): -0.822388
• Log P: -0.30163527
• Molar Refractivity: 96.4141 cm^3
• Polarizability: 36.076225 Å^3
• Polar Surface Area: 94.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.43
• LOG S: -2.09
• Polar Surface Area: 94.39 Å^2
• Rotatable Bonds: 5