1-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]ethan-1-one

• ChemBase ID: 777634
• Molecular Formular: C16H21N3O4
• Molecular Mass: 319.35564
• Monoisotopic Mass: 319.15320617
• SMILES: n1c([nH]c2c1ccc(c2)C)COCC(=O)N1C[C@@H]([C@H](CC1)O)O
• Canonical SMILES: O[C@H]1CCN(C[C@@H]1O)C(=O)COCc1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C16H21N3O4/c1-10-2-3-11-12(6-10)18-15(17-11)8-23-9-16(22)19-5-4-13(20)14(21)7-19/h2-3,6,13-14,20-21H,4-5,7-9H2,1H3,(H,17,18)/t13-,14-/m0/s1
• InChIKey: CNHLKLXIEOYJKL-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]ethan-1-one
• IUPAC Traditional name: 1-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-2-[(5-methyl-3H-1,3-benzodiazol-2-yl)methoxy]ethanone
• Synonyms: (3S*,4S*)-1-{[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetyl}piperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.3972845
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.6428301
• LogD (pH = 7.4): -0.5336168
• Log P: -0.53197366
• Molar Refractivity: 83.4254 cm^3
• Polarizability: 33.562557 Å^3
• Polar Surface Area: 98.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.67
• LOG S: -2.1
• Polar Surface Area: 98.68 Å^2
• Rotatable Bonds: 4