1-(1,2,4-oxadiazol-3-ylmethyl)-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 843019
• Molecular Formular: C18H19N5O2S
• Molecular Mass: 369.44076
• Monoisotopic Mass: 369.12594587
• SMILES: n1c(noc1)CN1CC(C(=O)Nc2ccc(c3ncsc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ncon1)Nc1ccc(cc1)c1ncsc1
• InChI: InChI=1S/C18H19N5O2S/c24-18(14-2-1-7-23(8-14)9-17-19-11-25-22-17)21-15-5-3-13(4-6-15)16-10-26-12-20-16/h3-6,10-12,14H,1-2,7-9H2,(H,21,24)
• InChIKey: WFUXDMXCBKIEAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,2,4-oxadiazol-3-ylmethyl)-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(1,2,4-oxadiazol-3-ylmethyl)-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-(1,2,4-oxadiazol-3-ylmethyl)-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.6473055
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6454271
• LogD (pH = 7.4): 2.4294872
• Log P: 2.4586143
• Molar Refractivity: 101.2053 cm^3
• Polarizability: 38.643814 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.96
• LOG S: -3.57
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 5