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

• ChemBase ID: 840649
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: N1(C(=O)c2ccc(n3cnnc3)cc2)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C16H20N4O3/c1-2-16(23)7-8-19(9-14(16)21)15(22)12-3-5-13(6-4-12)20-10-17-18-11-20/h3-6,10-11,14,21,23H,2,7-9H2,1H3/t14-,16-/m1/s1
• InChIKey: HGCGNUGBLRLLSG-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.381537
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.49532095
• LogD (pH = 7.4): -0.4951871
• Log P: -0.49518496
• Molar Refractivity: 97.078 cm^3
• Polarizability: 32.7919 Å^3
• Polar Surface Area: 91.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.54
• LOG S: -2.36
• Polar Surface Area: 91.48 Å^2
• Rotatable Bonds: 3