N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-1-(thian-4-yl)piperidine-3-carboxamide

• ChemBase ID: 355976
• Molecular Formular: C18H24N6OS
• Molecular Mass: 372.48776
• Monoisotopic Mass: 372.17323042
• SMILES: n1(nnnc1)c1cc(NC(=O)C2CN(C3CCSCC3)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCSCC1)Nc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C18H24N6OS/c25-18(14-3-2-8-23(12-14)16-6-9-26-10-7-16)20-15-4-1-5-17(11-15)24-13-19-21-22-24/h1,4-5,11,13-14,16H,2-3,6-10,12H2,(H,20,25)
• InChIKey: YDHCCZDWWPZZAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-1-(thian-4-yl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[3-(1,2,3,4-tetrazol-1-yl)phenyl]-1-(thian-4-yl)piperidine-3-carboxamide
• Synonyms: 1-(tetrahydro-2H-thiopyran-4-yl)-N-[3-(1H-tetrazol-1-yl)phenyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 1
• Log P: 2.23
• LOG S: -3.9
• Polar Surface Area: 75.94 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.728183
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7085254
• LogD (pH = 7.4): -0.7358365
• Log P: 1.743574
• Molar Refractivity: 107.8813 cm^3
• Polarizability: 40.244583 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4