3-{[4-(pyridin-4-yl)-1H-1,2,3-triazol-1-yl]methyl}-N-(thiophen-3-yl)piperidine-1-carboxamide

• ChemBase ID: 539418
• Molecular Formular: C18H20N6OS
• Molecular Mass: 368.456
• Monoisotopic Mass: 368.14193029
• SMILES: n1nc(cn1CC1CN(C(=O)Nc2ccsc2)CCC1)c1ccncc1
• Canonical SMILES: O=C(N1CCCC(C1)Cn1nnc(c1)c1ccncc1)Nc1cscc1
• InChI: InChI=1S/C18H20N6OS/c25-18(20-16-5-9-26-13-16)23-8-1-2-14(10-23)11-24-12-17(21-22-24)15-3-6-19-7-4-15/h3-7,9,12-14H,1-2,8,10-11H2,(H,20,25)
• InChIKey: DGVAEHGTHNENPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(pyridin-4-yl)-1H-1,2,3-triazol-1-yl]methyl}-N-(thiophen-3-yl)piperidine-1-carboxamide
• IUPAC Traditional name: 3-{[4-(pyridin-4-yl)-1,2,3-triazol-1-yl]methyl}-N-(thiophen-3-yl)piperidine-1-carboxamide
• Synonyms: 3-{[4-(4-pyridinyl)-1H-1,2,3-triazol-1-yl]methyl}-N-3-thienyl-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.341721
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2757618
• LogD (pH = 7.4): 2.2795784
• Log P: 2.279632
• Molar Refractivity: 112.6048 cm^3
• Polarizability: 39.060516 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.74
• LOG S: -3.37
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4