3-(3-fluoro-4-phenylbenzoyl)-1-(1,2,3-thiadiazole-4-carbonyl)piperidine

• ChemBase ID: 478680
• Molecular Formular: C21H18FN3O2S
• Molecular Mass: 395.4499232
• Monoisotopic Mass: 395.11037605
• SMILES: c1(C(=O)N2CC(C(=O)c3cc(c(cc3)c3ccccc3)F)CCC2)nnsc1
• Canonical SMILES: O=C(c1ccc(c(c1)F)c1ccccc1)C1CCCN(C1)C(=O)c1csnn1
• InChI: InChI=1S/C21H18FN3O2S/c22-18-11-15(8-9-17(18)14-5-2-1-3-6-14)20(26)16-7-4-10-25(12-16)21(27)19-13-28-24-23-19/h1-3,5-6,8-9,11,13,16H,4,7,10,12H2
• InChIKey: USQYMOTWEXNVCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluoro-4-phenylbenzoyl)-1-(1,2,3-thiadiazole-4-carbonyl)piperidine
• IUPAC Traditional name: 3-(3-fluoro-4-phenylbenzoyl)-1-(1,2,3-thiadiazole-4-carbonyl)piperidine
• Synonyms: (2-fluoro-4-biphenylyl)[1-(1,2,3-thiadiazol-4-ylcarbonyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.217455
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.0190105
• LogD (pH = 7.4): 4.0190105
• Log P: 4.0190105
• Molar Refractivity: 106.2534 cm^3
• Polarizability: 40.687794 Å^3
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.02
• LOG S: -4.79
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 4