N-[2-(propylsulfanyl)phenyl]-4-(thiomorpholin-4-yl)piperidine-1-carboxamide

• ChemBase ID: 332153
• Molecular Formular: C19H29N3OS2
• Molecular Mass: 379.58306
• Monoisotopic Mass: 379.17520456
• SMILES: C(=O)(N1CCC(N2CCSCC2)CC1)Nc1c(SCCC)cccc1
• Canonical SMILES: CCCSc1ccccc1NC(=O)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C19H29N3OS2/c1-2-13-25-18-6-4-3-5-17(18)20-19(23)22-9-7-16(8-10-22)21-11-14-24-15-12-21/h3-6,16H,2,7-15H2,1H3,(H,20,23)
• InChIKey: FAOZJXBMQMWUHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.449845
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.18033722
• LogD (pH = 7.4): 1.9167465
• Log P: 3.1164973
• Molar Refractivity: 112.283 cm^3
• Polarizability: 42.77979 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.17
• LOG S: -4.67
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5