(3S,4R)-3-methoxy-1-{3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}piperidin-4-amine

• ChemBase ID: 581163
• Molecular Formular: C13H18N6O2
• Molecular Mass: 290.32102
• Monoisotopic Mass: 290.14912385
• SMILES: n1nc2c(n1C)ncc(C(=O)N1C[C@@H]([C@@H](CC1)N)OC)c2
• Canonical SMILES: CO[C@H]1CN(CC[C@H]1N)C(=O)c1cnc2c(c1)nnn2C
• InChI: InChI=1S/C13H18N6O2/c1-18-12-10(16-17-18)5-8(6-15-12)13(20)19-4-3-9(14)11(7-19)21-2/h5-6,9,11H,3-4,7,14H2,1-2H3/t9-,11+/m1/s1
• InChIKey: RYOLFAWRPJCUEY-KOLCDFICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-3-methoxy-1-{3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}piperidin-4-amine
• IUPAC Traditional name: (3S,4R)-3-methoxy-1-{3-methyl-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}piperidin-4-amine
• Synonyms: (3S*,4R*)-3-methoxy-1-[(3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridin-6-yl)carbonyl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.9273767
• LogD (pH = 7.4): -2.8347917
• Log P: -0.9632501
• Molar Refractivity: 87.1717 cm^3
• Polarizability: 29.39911 Å^3
• Polar Surface Area: 99.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.81
• LOG S: -1.08
• Polar Surface Area: 99.16 Å^2
• Rotatable Bonds: 2