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

• ChemBase ID: 402164
• Molecular Formular: C15H18N4O2S
• Molecular Mass: 318.39402
• Monoisotopic Mass: 318.11504684
• SMILES: C(=O)(Nc1scnn1)N1CC(OCc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)OCc1ccccc1)Nc1nncs1
• InChI: InChI=1S/C15H18N4O2S/c20-15(17-14-18-16-11-22-14)19-8-4-7-13(9-19)21-10-12-5-2-1-3-6-12/h1-3,5-6,11,13H,4,7-10H2,(H,17,18,20)
• InChIKey: IWISBLIEZHWORM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.2029915
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9271126
• LogD (pH = 7.4): 1.9264721
• Log P: 1.927121
• Molar Refractivity: 87.0629 cm^3
• Polarizability: 32.080597 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.97
• LOG S: -3.2
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 4