1-[1-(2-fluorobenzenesulfonyl)piperidin-3-yl]-N-(2-methoxyethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 456731
• Molecular Formular: C17H22FN5O4S
• Molecular Mass: 411.4510832
• Monoisotopic Mass: 411.13765343
• SMILES: S(=O)(=O)(N1CC(n2nnc(c2)C(=O)NCCOC)CCC1)c1c(F)cccc1
• Canonical SMILES: COCCNC(=O)c1nnn(c1)C1CCCN(C1)S(=O)(=O)c1ccccc1F
• InChI: InChI=1S/C17H22FN5O4S/c1-27-10-8-19-17(24)15-12-23(21-20-15)13-5-4-9-22(11-13)28(25,26)16-7-3-2-6-14(16)18/h2-3,6-7,12-13H,4-5,8-11H2,1H3,(H,19,24)
• InChIKey: BELYYHPTHKIXRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2-fluorobenzenesulfonyl)piperidin-3-yl]-N-(2-methoxyethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[1-(2-fluorobenzenesulfonyl)piperidin-3-yl]-N-(2-methoxyethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-{1-[(2-fluorophenyl)sulfonyl]-3-piperidinyl}-N-(2-methoxyethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.693268
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.8967911
• LogD (pH = 7.4): 0.89677185
• Log P: 0.89679146
• Molar Refractivity: 111.4329 cm^3
• Polarizability: 38.536846 Å^3
• Polar Surface Area: 106.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.87
• LOG S: -4.05
• Polar Surface Area: 106.42 Å^2
• Rotatable Bonds: 5