N-[4-(propylsulfanyl)phenyl]-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide

• ChemBase ID: 609599
• Molecular Formular: C21H27N3O2S
• Molecular Mass: 385.52298
• Monoisotopic Mass: 385.18239812
• SMILES: C(=O)(N1CCC(CC1)OCc1cnccc1)Nc1ccc(SCCC)cc1
• Canonical SMILES: CCCSc1ccc(cc1)NC(=O)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C21H27N3O2S/c1-2-14-27-20-7-5-18(6-8-20)23-21(25)24-12-9-19(10-13-24)26-16-17-4-3-11-22-15-17/h3-8,11,15,19H,2,9-10,12-14,16H2,1H3,(H,23,25)
• InChIKey: CBVVJBBIPWDNFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.45547
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.13637
• LogD (pH = 7.4): 3.1956933
• Log P: 3.1965191
• Molar Refractivity: 112.403 cm^3
• Polarizability: 42.770775 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.09
• LOG S: -3.35
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7