1-{2-[methyl({[4-(methylsulfanyl)phenyl]methyl})amino]ethyl}piperidin-2-one

• ChemBase ID: 490625
• Molecular Formular: C16H24N2OS
• Molecular Mass: 292.43956
• Monoisotopic Mass: 292.1609344
• SMILES: N1(C(=O)CCCC1)CCN(Cc1ccc(SC)cc1)C
• Canonical SMILES: CSc1ccc(cc1)CN(CCN1CCCCC1=O)C
• InChI: InChI=1S/C16H24N2OS/c1-17(11-12-18-10-4-3-5-16(18)19)13-14-6-8-15(20-2)9-7-14/h6-9H,3-5,10-13H2,1-2H3
• InChIKey: BWANQEXOXCXYQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[methyl({[4-(methylsulfanyl)phenyl]methyl})amino]ethyl}piperidin-2-one
• IUPAC Traditional name: 1-{2-[methyl({[4-(methylsulfanyl)phenyl]methyl})amino]ethyl}piperidin-2-one
• Synonyms: 1-(2-{methyl[4-(methylthio)benzyl]amino}ethyl)piperidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.10883311
• LogD (pH = 7.4): 1.6636286
• Log P: 2.4599702
• Molar Refractivity: 87.1462 cm^3
• Polarizability: 33.797043 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.82
• LOG S: -3.74
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 6