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

• ChemBase ID: 602361
• Molecular Formular: C19H20N4O2S
• Molecular Mass: 368.4527
• Monoisotopic Mass: 368.1306969
• SMILES: C(=O)(C1CN(Cc2nocc2)CCC1)Nc1ccc(c2ncsc2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1nocc1)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C19H20N4O2S/c24-19(15-2-1-8-23(10-15)11-17-7-9-25-22-17)21-16-5-3-14(4-6-16)18-12-26-13-20-18/h3-7,9,12-13,15H,1-2,8,10-11H2,(H,21,24)
• InChIKey: MFIHVKURVADSOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.647306
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.95591694
• LogD (pH = 7.4): 2.4792156
• Log P: 2.7158484
• Molar Refractivity: 101.9983 cm^3
• Polarizability: 39.505875 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.41
• LOG S: -3.78
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5