4-{[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]methyl}-N-[3-(methylsulfanyl)phenyl]piperidine-1-carboxamide

• ChemBase ID: 608561
• Molecular Formular: C17H24N6OS
• Molecular Mass: 360.47706
• Monoisotopic Mass: 360.17323042
• SMILES: n1nc(cn1CC1CCN(C(=O)Nc2cc(SC)ccc2)CC1)CN
• Canonical SMILES: CSc1cccc(c1)NC(=O)N1CCC(CC1)Cn1nnc(c1)CN
• InChI: InChI=1S/C17H24N6OS/c1-25-16-4-2-3-14(9-16)19-17(24)22-7-5-13(6-8-22)11-23-12-15(10-18)20-21-23/h2-4,9,12-13H,5-8,10-11,18H2,1H3,(H,19,24)
• InChIKey: NSXNQTUNHFCUBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]methyl}-N-[3-(methylsulfanyl)phenyl]piperidine-1-carboxamide
• IUPAC Traditional name: 4-{[4-(aminomethyl)-1,2,3-triazol-1-yl]methyl}-N-[3-(methylsulfanyl)phenyl]piperidine-1-carboxamide
• Synonyms: 4-{[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]methyl}-N-[3-(methylthio)phenyl]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.198232
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0878501
• LogD (pH = 7.4): 0.5772321
• Log P: 1.4776877
• Molar Refractivity: 113.7006 cm^3
• Polarizability: 38.52422 Å^3
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.13
• LOG S: -3.25
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 5