(3S,4R)-4-methyl-1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}piperidine-3,4-diol

• ChemBase ID: 716548
• Molecular Formular: C13H20N4O3
• Molecular Mass: 280.3229
• Monoisotopic Mass: 280.15354052
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N1C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@@]1(C)O)C(=O)c1nnc2n1CCCC2
• InChI: InChI=1S/C13H20N4O3/c1-13(20)5-7-16(8-9(13)18)12(19)11-15-14-10-4-2-3-6-17(10)11/h9,18,20H,2-8H2,1H3/t9-,13+/m0/s1
• InChIKey: BOUQKQUHNNQTRW-TVQRCGJNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-methyl-1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}piperidine-3,4-diol
• IUPAC Traditional name: (3S,4R)-4-methyl-1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}piperidine-3,4-diol
• Synonyms: (3S*,4R*)-4-methyl-1-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylcarbonyl)piperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.465985
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5035541
• LogD (pH = 7.4): -1.5034858
• Log P: -1.5034846
• Molar Refractivity: 73.8713 cm^3
• Polarizability: 27.264801 Å^3
• Polar Surface Area: 91.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.37
• LOG S: -1.39
• Polar Surface Area: 91.48 Å^2
• Rotatable Bonds: 1