N3-[3-(benzylsulfanyl)propyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide

• ChemBase ID: 642359
• Molecular Formular: C19H29N3O2S
• Molecular Mass: 363.51746
• Monoisotopic Mass: 363.19804818
• SMILES: C(=O)(N1CC(C(=O)NCCCSCc2ccccc2)CCC1)N(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N(C)C)NCCCSCc1ccccc1
• InChI: InChI=1S/C19H29N3O2S/c1-21(2)19(24)22-12-6-10-17(14-22)18(23)20-11-7-13-25-15-16-8-4-3-5-9-16/h3-5,8-9,17H,6-7,10-15H2,1-2H3,(H,20,23)
• InChIKey: LMSKVUSCQMDKBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-[3-(benzylsulfanyl)propyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• IUPAC Traditional name: N3-[3-(benzylsulfanyl)propyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• Synonyms: N~3~-[3-(benzylthio)propyl]-N~1~,N~1~-dimethylpiperidine-1,3-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.925977
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8055532
• LogD (pH = 7.4): 1.8055534
• Log P: 1.8055534
• Molar Refractivity: 104.1753 cm^3
• Polarizability: 40.153233 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.08
• LOG S: -3.63
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7