1-[(2-methoxyphenyl)methyl]-N-{[4-(methylsulfanyl)phenyl]methyl}-6-oxopiperidine-3-carboxamide

• ChemBase ID: 682139
• Molecular Formular: C22H26N2O3S
• Molecular Mass: 398.51844
• Monoisotopic Mass: 398.1664137
• SMILES: N1(C(=O)CCC(C(=O)NCc2ccc(SC)cc2)C1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CC(CCC1=O)C(=O)NCc1ccc(cc1)SC
• InChI: InChI=1S/C22H26N2O3S/c1-27-20-6-4-3-5-17(20)14-24-15-18(9-12-21(24)25)22(26)23-13-16-7-10-19(28-2)11-8-16/h3-8,10-11,18H,9,12-15H2,1-2H3,(H,23,26)
• InChIKey: MXSKWOZYPXXMFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-methoxyphenyl)methyl]-N-{[4-(methylsulfanyl)phenyl]methyl}-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: 1-[(2-methoxyphenyl)methyl]-N-{[4-(methylsulfanyl)phenyl]methyl}-6-oxopiperidine-3-carboxamide
• Synonyms: 1-(2-methoxybenzyl)-N-[4-(methylthio)benzyl]-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.34008
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8035128
• LogD (pH = 7.4): 2.803513
• Log P: 2.803513
• Molar Refractivity: 113.0077 cm^3
• Polarizability: 43.737316 Å^3
• Polar Surface Area: 58.64 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: 2.91
• LOG S: -4.35
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5