2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[1-(2-fluorophenyl)piperidin-4-yl]acetamide

• ChemBase ID: 758347
• Molecular Formular: C15H19FN6OS
• Molecular Mass: 350.4143632
• Monoisotopic Mass: 350.13250848
• SMILES: n1c(n[nH]c1SCC(=O)NC1CCN(c2c(F)cccc2)CC1)N
• Canonical SMILES: O=C(NC1CCN(CC1)c1ccccc1F)CSc1[nH]nc(n1)N
• InChI: InChI=1S/C15H19FN6OS/c16-11-3-1-2-4-12(11)22-7-5-10(6-8-22)18-13(23)9-24-15-19-14(17)20-21-15/h1-4,10H,5-9H2,(H,18,23)(H3,17,19,20,21)
• InChIKey: HOYHKILHLJCLSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[1-(2-fluorophenyl)piperidin-4-yl]acetamide
• IUPAC Traditional name: 2-[(5-amino-2H-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(2-fluorophenyl)piperidin-4-yl]acetamide
• Synonyms: 2-[(3-amino-1H-1,2,4-triazol-5-yl)thio]-N-[1-(2-fluorophenyl)-4-piperidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.448512
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.3971858
• LogD (pH = 7.4): 1.3972099
• Log P: 1.3972485
• Molar Refractivity: 94.9152 cm^3
• Polarizability: 34.30905 Å^3
• Polar Surface Area: 99.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.7
• LOG S: -4.02
• Polar Surface Area: 99.93 Å^2
• Rotatable Bonds: 5