N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(methylsulfanyl)methyl]piperidine-1-carboxamide

• ChemBase ID: 568585
• Molecular Formular: C19H27N3O2S
• Molecular Mass: 361.50158
• Monoisotopic Mass: 361.18239812
• SMILES: N1(c2cc(NC(=O)N3CC(CSC)CCC3)ccc2C)C(=O)CCC1
• Canonical SMILES: CSCC1CCCN(C1)C(=O)Nc1ccc(c(c1)N1CCCC1=O)C
• InChI: InChI=1S/C19H27N3O2S/c1-14-7-8-16(11-17(14)22-10-4-6-18(22)23)20-19(24)21-9-3-5-15(12-21)13-25-2/h7-8,11,15H,3-6,9-10,12-13H2,1-2H3,(H,20,24)
• InChIKey: PXSKYIWISIYKQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(methylsulfanyl)methyl]piperidine-1-carboxamide
• IUPAC Traditional name: N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(methylsulfanyl)methyl]piperidine-1-carboxamide
• Synonyms: N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(methylthio)methyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5156765
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6255593
• LogD (pH = 7.4): 2.6255589
• Log P: 2.6255593
• Molar Refractivity: 104.4296 cm^3
• Polarizability: 39.323383 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.23
• LOG S: -3.74
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4