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

• ChemBase ID: 635640
• Molecular Formular: C17H19N5OS2
• Molecular Mass: 373.49566
• Monoisotopic Mass: 373.10310225
• SMILES: c1(nnn(c1)CC1CCN(C(=O)Nc2sccc2)CC1)c1cscc1
• Canonical SMILES: O=C(N1CCC(CC1)Cn1nnc(c1)c1ccsc1)Nc1cccs1
• InChI: InChI=1S/C17H19N5OS2/c23-17(18-16-2-1-8-25-16)21-6-3-13(4-7-21)10-22-11-15(19-20-22)14-5-9-24-12-14/h1-2,5,8-9,11-13H,3-4,6-7,10H2,(H,18,23)
• InChIKey: CYEIERVGKHKQAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.713146
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4021823
• LogD (pH = 7.4): 3.4019852
• Log P: 3.4021857
• Molar Refractivity: 111.1262 cm^3
• Polarizability: 38.565067 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.27
• LOG S: -3.86
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4