(3S,4S)-1-(isoquinoline-5-carbonyl)piperidine-3,4-diol

• ChemBase ID: 335236
• Molecular Formular: C15H16N2O3
• Molecular Mass: 272.29914
• Monoisotopic Mass: 272.11609238
• SMILES: N1(C(=O)c2c3c(cncc3)ccc2)C[C@@H]([C@H](CC1)O)O
• Canonical SMILES: O[C@H]1CCN(C[C@@H]1O)C(=O)c1cccc2c1ccnc2
• InChI: InChI=1S/C15H16N2O3/c18-13-5-7-17(9-14(13)19)15(20)12-3-1-2-10-8-16-6-4-11(10)12/h1-4,6,8,13-14,18-19H,5,7,9H2/t13-,14-/m0/s1
• InChIKey: RATAXMLKGZZRSD-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(isoquinoline-5-carbonyl)piperidine-3,4-diol
• IUPAC Traditional name: (3S,4S)-1-(isoquinoline-5-carbonyl)piperidine-3,4-diol
• Synonyms: (3S*,4S*)-1-(isoquinolin-5-ylcarbonyl)piperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.645955
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.34428766
• LogD (pH = 7.4): -0.3293869
• Log P: -0.32919252
• Molar Refractivity: 74.0445 cm^3
• Polarizability: 29.487156 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.98
• LOG S: -1.66
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 1