N-{[4-(methylsulfanyl)phenyl]methyl}-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 318641
• Molecular Formular: C20H23N3O2S
• Molecular Mass: 369.48052
• Monoisotopic Mass: 369.15109799
• SMILES: N1(C(=O)CCC(C(=O)NCc2ccc(SC)cc2)C1)Cc1ncccc1
• Canonical SMILES: CSc1ccc(cc1)CNC(=O)C1CCC(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C20H23N3O2S/c1-26-18-8-5-15(6-9-18)12-22-20(25)16-7-10-19(24)23(13-16)14-17-4-2-3-11-21-17/h2-6,8-9,11,16H,7,10,12-14H2,1H3,(H,22,25)
• InChIKey: UEGXTMAPBRLPQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(methylsulfanyl)phenyl]methyl}-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-{[4-(methylsulfanyl)phenyl]methyl}-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: N-[4-(methylthio)benzyl]-6-oxo-1-(2-pyridinylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.215077
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8072973
• LogD (pH = 7.4): 1.8247561
• Log P: 1.8249837
• Molar Refractivity: 103.8654 cm^3
• Polarizability: 40.321556 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.49
• LOG S: -3.59
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5