(3R,4R)-4-ethyl-1-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)piperidine-3,4-diol

• ChemBase ID: 650348
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N1C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C16H20N4O3/c1-2-16(23)8-9-19(11-14(16)21)15(22)13-10-20(18-17-13)12-6-4-3-5-7-12/h3-7,10,14,21,23H,2,8-9,11H2,1H3/t14-,16-/m1/s1
• InChIKey: BJRXKLVFJTZBLP-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.38149
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.79289514
• LogD (pH = 7.4): 0.7928948
• Log P: 0.7928952
• Molar Refractivity: 85.2601 cm^3
• Polarizability: 32.79627 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: -0.07
• LOG S: -2.76
• Polar Surface Area: 91.48 Å^2
• Rotatable Bonds: 3