1-(2-methoxyethyl)-6-oxo-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxamide

• ChemBase ID: 506782
• Molecular Formular: C19H23N3O3S
• Molecular Mass: 373.46922
• Monoisotopic Mass: 373.14601261
• SMILES: N1(C(=O)CCC(C(=O)NCc2c(ncs2)c2ccccc2)C1)CCOC
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)NCc1scnc1c1ccccc1
• InChI: InChI=1S/C19H23N3O3S/c1-25-10-9-22-12-15(7-8-17(22)23)19(24)20-11-16-18(21-13-26-16)14-5-3-2-4-6-14/h2-6,13,15H,7-12H2,1H3,(H,20,24)
• InChIKey: RUBHBJOTKHFHDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-6-oxo-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(2-methoxyethyl)-6-oxo-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxamide
• Synonyms: 1-(2-methoxyethyl)-6-oxo-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.251257
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3857961
• LogD (pH = 7.4): 1.385826
• Log P: 1.3858263
• Molar Refractivity: 99.9732 cm^3
• Polarizability: 39.84975 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.3
• LOG S: -3.33
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6