N-(1-{1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-4-yl)methanesulfonamide

• ChemBase ID: 854413
• Molecular Formular: C16H20FN5O3S
• Molecular Mass: 381.4251032
• Monoisotopic Mass: 381.12708875
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)N1CCC(NS(=O)(=O)C)CC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccc(cc1)F)N1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C16H20FN5O3S/c1-26(24,25)19-14-6-8-21(9-7-14)16(23)15-11-22(20-18-15)10-12-2-4-13(17)5-3-12/h2-5,11,14,19H,6-10H2,1H3
• InChIKey: ARORXUYFHRUMGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-4-yl)methanesulfonamide
• IUPAC Traditional name: N-(1-{1-[(4-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}piperidin-4-yl)methanesulfonamide
• Synonyms: N-(1-{[1-(4-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-piperidinyl)methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.52409
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.09631057
• LogD (pH = 7.4): 0.09628213
• Log P: 0.09631105
• Molar Refractivity: 105.0738 cm^3
• Polarizability: 35.92325 Å^3
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.02
• LOG S: -2.42
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 4