1-cyclopentyl-5-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}piperidin-2-one

• ChemBase ID: 642843
• Molecular Formular: C14H21N3O2S
• Molecular Mass: 295.40044
• Monoisotopic Mass: 295.13544793
• SMILES: n1c(C2CN(C(=O)CC2)C2CCCC2)onc1CSC
• Canonical SMILES: CSCc1noc(n1)C1CCC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C14H21N3O2S/c1-20-9-12-15-14(19-16-12)10-6-7-13(18)17(8-10)11-4-2-3-5-11/h10-11H,2-9H2,1H3
• InChIKey: QMNADHLGTIDOOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-5-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}piperidin-2-one
• IUPAC Traditional name: 1-cyclopentyl-5-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}piperidin-2-one
• Synonyms: 1-cyclopentyl-5-{3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}-2-piperidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0308053
• LogD (pH = 7.4): 2.0308056
• Log P: 2.0308056
• Molar Refractivity: 79.8304 cm^3
• Polarizability: 30.384586 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.52
• LOG S: -2.65
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 4