(3S,4R)-4-methyl-1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]piperidine-3,4-diol

• ChemBase ID: 336094
• Molecular Formular: C15H18N4O3
• Molecular Mass: 302.32842
• Monoisotopic Mass: 302.13789046
• SMILES: N1(C(=O)c2cc(n3cnnc3)ccc2)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@@]1(C)O)C(=O)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C15H18N4O3/c1-15(22)5-6-18(8-13(15)20)14(21)11-3-2-4-12(7-11)19-9-16-17-10-19/h2-4,7,9-10,13,20,22H,5-6,8H2,1H3/t13-,15+/m0/s1
• InChIKey: FJLQBMRVGMJONN-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-methyl-1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]piperidine-3,4-diol
• IUPAC Traditional name: (3S,4R)-4-methyl-1-[3-(1,2,4-triazol-4-yl)benzoyl]piperidine-3,4-diol
• Synonyms: (3S*,4R*)-4-methyl-1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]piperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.46609
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0178432
• LogD (pH = 7.4): -1.0177094
• Log P: -1.0177073
• Molar Refractivity: 92.554 cm^3
• Polarizability: 30.957815 Å^3
• Polar Surface Area: 91.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.07
• LOG S: -1.8
• Polar Surface Area: 91.48 Å^2
• Rotatable Bonds: 2