1-(4-{[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2-[(4-chlorophenyl)sulfanyl]ethan-1-one

• ChemBase ID: 845729
• Molecular Formular: C17H22ClN5OS
• Molecular Mass: 379.90748
• Monoisotopic Mass: 379.12335903
• SMILES: n1nc(cn1CC1CCN(C(=O)CSc2ccc(Cl)cc2)CC1)CN
• Canonical SMILES: NCc1nnn(c1)CC1CCN(CC1)C(=O)CSc1ccc(cc1)Cl
• InChI: InChI=1S/C17H22ClN5OS/c18-14-1-3-16(4-2-14)25-12-17(24)22-7-5-13(6-8-22)10-23-11-15(9-19)20-21-23/h1-4,11,13H,5-10,12,19H2
• InChIKey: FRAZROZEFUEONR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2-[(4-chlorophenyl)sulfanyl]ethan-1-one
• IUPAC Traditional name: 1-(4-{[4-(aminomethyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2-[(4-chlorophenyl)sulfanyl]ethanone
• Synonyms: ({1-[(1-{[(4-chlorophenyl)thio]acetyl}piperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}methyl)amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.848284
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0282636
• LogD (pH = 7.4): 0.6368191
• Log P: 1.5372744
• Molar Refractivity: 113.0201 cm^3
• Polarizability: 39.28147 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.09
• LOG S: -2.9
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 6