4-hydroxy-N-[2-(propylsulfanyl)phenyl]-4-(pyridin-3-yl)piperidine-1-carboxamide

• ChemBase ID: 691706
• Molecular Formular: C20H25N3O2S
• Molecular Mass: 371.4964
• Monoisotopic Mass: 371.16674806
• SMILES: C(=O)(N1CCC(CC1)(c1cnccc1)O)Nc1c(SCCC)cccc1
• Canonical SMILES: CCCSc1ccccc1NC(=O)N1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C20H25N3O2S/c1-2-14-26-18-8-4-3-7-17(18)22-19(24)23-12-9-20(25,10-13-23)16-6-5-11-21-15-16/h3-8,11,15,25H,2,9-10,12-14H2,1H3,(H,22,24)
• InChIKey: NDQVPZBSKUDPHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N-[2-(propylsulfanyl)phenyl]-4-(pyridin-3-yl)piperidine-1-carboxamide
• IUPAC Traditional name: 4-hydroxy-N-[2-(propylsulfanyl)phenyl]-4-(pyridin-3-yl)piperidine-1-carboxamide
• Synonyms: 4-hydroxy-N-[2-(propylthio)phenyl]-4-pyridin-3-ylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.429679
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4226809
• LogD (pH = 7.4): 2.476416
• Log P: 2.4771614
• Molar Refractivity: 107.5414 cm^3
• Polarizability: 40.860184 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.08
• LOG S: -3.69
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 5