N3-{[4-(methylsulfanyl)phenyl]methyl}-N3-propylpiperidine-1,3-dicarboxamide

• ChemBase ID: 703246
• Molecular Formular: C18H27N3O2S
• Molecular Mass: 349.49088
• Monoisotopic Mass: 349.18239812
• SMILES: C(=O)(C1CN(C(=O)N)CCC1)N(Cc1ccc(SC)cc1)CCC
• Canonical SMILES: CCCN(C(=O)C1CCCN(C1)C(=O)N)Cc1ccc(cc1)SC
• InChI: InChI=1S/C18H27N3O2S/c1-3-10-20(12-14-6-8-16(24-2)9-7-14)17(22)15-5-4-11-21(13-15)18(19)23/h6-9,15H,3-5,10-13H2,1-2H3,(H2,19,23)
• InChIKey: KGAVNQUIMKXHLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-{[4-(methylsulfanyl)phenyl]methyl}-N3-propylpiperidine-1,3-dicarboxamide
• IUPAC Traditional name: N3-{[4-(methylsulfanyl)phenyl]methyl}-N3-propylpiperidine-1,3-dicarboxamide
• Synonyms: N~3~-[4-(methylthio)benzyl]-N~3~-propyl-1,3-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.876405
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.184966
• LogD (pH = 7.4): 2.1849666
• Log P: 2.1849666
• Molar Refractivity: 99.4236 cm^3
• Polarizability: 38.290607 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.96
• LOG S: -3.31
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 3