N-{[(3S,4S)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-3-hydroxypiperidin-4-yl]methyl}furan-2-carboxamide

• ChemBase ID: 396741
• Molecular Formular: C18H20N4O4
• Molecular Mass: 356.3758
• Monoisotopic Mass: 356.14845514
• SMILES: c12c(CN3C[C@H]([C@H](CNC(=O)c4occc4)CC3)O)cccc1non2
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1CNC(=O)c1ccco1)Cc1cccc2c1non2
• InChI: InChI=1S/C18H20N4O4/c23-15-11-22(10-13-3-1-4-14-17(13)21-26-20-14)7-6-12(15)9-19-18(24)16-5-2-8-25-16/h1-5,8,12,15,23H,6-7,9-11H2,(H,19,24)/t12-,15+/m0/s1
• InChIKey: ZEBUJNWFIAOPKE-SWLSCSKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(3S,4S)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-3-hydroxypiperidin-4-yl]methyl}furan-2-carboxamide
• IUPAC Traditional name: N-{[(3S,4S)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-3-hydroxypiperidin-4-yl]methyl}furan-2-carboxamide
• Synonyms: N-{[(3S*,4S*)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-3-hydroxypiperidin-4-yl]methyl}-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.908491
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0902803
• LogD (pH = 7.4): -0.31909385
• Log P: 0.63636464
• Molar Refractivity: 94.6452 cm^3
• Polarizability: 36.606533 Å^3
• Polar Surface Area: 104.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.79
• LOG S: -2.47
• Polar Surface Area: 104.63 Å^2
• Rotatable Bonds: 5