3-phenyl-N-(1,3,4-thiadiazol-2-yl)piperidine-1-carboxamide

• ChemBase ID: 826236
• Molecular Formular: C14H16N4OS
• Molecular Mass: 288.36804
• Monoisotopic Mass: 288.10448215
• SMILES: C(=O)(Nc1scnn1)N1CC(c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccccc1)Nc1nncs1
• InChI: InChI=1S/C14H16N4OS/c19-14(16-13-17-15-10-20-13)18-8-4-7-12(9-18)11-5-2-1-3-6-11/h1-3,5-6,10,12H,4,7-9H2,(H,16,17,19)
• InChIKey: GUJFGKJZYOATTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-N-(1,3,4-thiadiazol-2-yl)piperidine-1-carboxamide
• IUPAC Traditional name: 3-phenyl-N-(1,3,4-thiadiazol-2-yl)piperidine-1-carboxamide
• Synonyms: 3-phenyl-N-1,3,4-thiadiazol-2-ylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.206497
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1331935
• LogD (pH = 7.4): 2.132558
• Log P: 2.1332018
• Molar Refractivity: 80.9042 cm^3
• Polarizability: 29.526821 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.0
• LOG S: -3.01
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 2