N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide

• ChemBase ID: 427617
• Molecular Formular: C17H22FN5OS
• Molecular Mass: 363.4528832
• Monoisotopic Mass: 363.15290957
• SMILES: n1(c(nnc1)SCC(=O)NC1CN(Cc2c(F)cccc2)CCC1)C
• Canonical SMILES: O=C(NC1CCCN(C1)Cc1ccccc1F)CSc1nncn1C
• InChI: InChI=1S/C17H22FN5OS/c1-22-12-19-21-17(22)25-11-16(24)20-14-6-4-8-23(10-14)9-13-5-2-3-7-15(13)18/h2-3,5,7,12,14H,4,6,8-11H2,1H3,(H,20,24)
• InChIKey: MFKDDCNWITYIKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.469808
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.069192946
• LogD (pH = 7.4): 1.2406154
• Log P: 1.3652344
• Molar Refractivity: 99.3683 cm^3
• Polarizability: 37.11877 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.22
• LOG S: -3.3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6