N-[(3R,4R)-3-hydroxy-1-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}piperidin-4-yl]pyridine-2-carboxamide

• ChemBase ID: 741423
• Molecular Formular: C16H20N6O3S
• Molecular Mass: 376.4334
• Monoisotopic Mass: 376.13175953
• SMILES: n1c([nH]nc1C)SCC(=O)N1C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)C(=O)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C16H20N6O3S/c1-10-18-16(21-20-10)26-9-14(24)22-7-5-11(13(23)8-22)19-15(25)12-4-2-3-6-17-12/h2-4,6,11,13,23H,5,7-9H2,1H3,(H,19,25)(H,18,20,21)/t11-,13-/m1/s1
• InChIKey: UXGTWAJWGZFNON-DGCLKSJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-3-hydroxy-1-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}piperidin-4-yl]pyridine-2-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-3-hydroxy-1-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetyl}piperidin-4-yl]pyridine-2-carboxamide
• Synonyms: N-((3R*,4R*)-3-hydroxy-1-{[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetyl}piperidin-4-yl)pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.308697
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.35612094
• LogD (pH = 7.4): -0.40446502
• Log P: -0.35543588
• Molar Refractivity: 97.6882 cm^3
• Polarizability: 36.72475 Å^3
• Polar Surface Area: 124.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.84
• LOG S: -2.54
• Polar Surface Area: 124.1 Å^2
• Rotatable Bonds: 5