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

• ChemBase ID: 793795
• Molecular Formular: C17H18N6OS
• Molecular Mass: 354.42942
• Monoisotopic Mass: 354.12628023
• SMILES: n1nc(cn1C1CCN(C(=O)Nc2ccsc2)CC1)c1ncccc1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)c1ccccn1)Nc1cscc1
• InChI: InChI=1S/C17H18N6OS/c24-17(19-13-6-10-25-12-13)22-8-4-14(5-9-22)23-11-16(20-21-23)15-3-1-2-7-18-15/h1-3,6-7,10-12,14H,4-5,8-9H2,(H,19,24)
• InChIKey: PMBFOSZPJVVZSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.34271
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1633182
• LogD (pH = 7.4): 2.1633203
• Log P: 2.163325
• Molar Refractivity: 107.5136 cm^3
• Polarizability: 37.228745 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.84
• LOG S: -2.5
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 3