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

• ChemBase ID: 340496
• Molecular Formular: C20H29N3O3S
• Molecular Mass: 391.52756
• Monoisotopic Mass: 391.1929628
• SMILES: N1(C(=O)CCC(C(=O)NCc2ccc(SC)cc2)C1)CCN1CCOCC1
• Canonical SMILES: CSc1ccc(cc1)CNC(=O)C1CCC(=O)N(C1)CCN1CCOCC1
• InChI: InChI=1S/C20H29N3O3S/c1-27-18-5-2-16(3-6-18)14-21-20(25)17-4-7-19(24)23(15-17)9-8-22-10-12-26-13-11-22/h2-3,5-6,17H,4,7-15H2,1H3,(H,21,25)
• InChIKey: GXFRDCAFFNNOAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.494074
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.15700014
• LogD (pH = 7.4): 1.0022073
• Log P: 1.0368552
• Molar Refractivity: 109.0255 cm^3
• Polarizability: 42.333344 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.55
• LOG S: -1.64
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6