4-(4-phenyl-1H-1,2,3-triazol-1-yl)-1-(thian-4-yl)piperidine

• ChemBase ID: 516580
• Molecular Formular: C18H24N4S
• Molecular Mass: 328.47496
• Monoisotopic Mass: 328.17216779
• SMILES: n1n(cc(n1)c1ccccc1)C1CCN(CC1)C1CCSCC1
• Canonical SMILES: S1CCC(CC1)N1CCC(CC1)n1nnc(c1)c1ccccc1
• InChI: InChI=1S/C18H24N4S/c1-2-4-15(5-3-1)18-14-22(20-19-18)17-6-10-21(11-7-17)16-8-12-23-13-9-16/h1-5,14,16-17H,6-13H2
• InChIKey: XPTHTUKRXDMGHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-phenyl-1H-1,2,3-triazol-1-yl)-1-(thian-4-yl)piperidine
• IUPAC Traditional name: 4-(4-phenyl-1,2,3-triazol-1-yl)-1-(thian-4-yl)piperidine
• Synonyms: 4-(4-phenyl-1H-1,2,3-triazol-1-yl)-1-(tetrahydro-2H-thiopyran-4-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5162369
• LogD (pH = 7.4): 0.4786891
• Log P: 2.9327722
• Molar Refractivity: 107.9868 cm^3
• Polarizability: 38.712646 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.22
• LOG S: -2.48
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3