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

• ChemBase ID: 470868
• Molecular Formular: C19H27N3O2S
• Molecular Mass: 361.50158
• Monoisotopic Mass: 361.18239812
• SMILES: C(=O)(N1C(CCN2C(=O)CCC2)CCCC1)Nc1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)NC(=O)N1CCCCC1CCN1CCCC1=O
• InChI: InChI=1S/C19H27N3O2S/c1-25-17-8-4-6-15(14-17)20-19(24)22-12-3-2-7-16(22)10-13-21-11-5-9-18(21)23/h4,6,8,14,16H,2-3,5,7,9-13H2,1H3,(H,20,24)
• InChIKey: VNOWKALSERQEPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(methylsulfanyl)phenyl]-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxamide
• IUPAC Traditional name: N-[3-(methylsulfanyl)phenyl]-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxamide
• Synonyms: N-[3-(methylthio)phenyl]-2-[2-(2-oxo-1-pyrrolidinyl)ethyl]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.175472
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3956146
• LogD (pH = 7.4): 2.395614
• Log P: 2.3956146
• Molar Refractivity: 104.0132 cm^3
• Polarizability: 39.395863 Å^3
• Polar Surface Area: 52.65 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: 2.06
• LOG S: -3.6
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5