methyl 2-(4-{[1-(methylsulfanyl)propan-2-yl]amino}piperidin-1-yl)acetate

• ChemBase ID: 604261
• Molecular Formular: C12H24N2O2S
• Molecular Mass: 260.39616
• Monoisotopic Mass: 260.15584902
• SMILES: N1(CC(=O)OC)CCC(NC(CSC)C)CC1
• Canonical SMILES: CSCC(NC1CCN(CC1)CC(=O)OC)C
• InChI: InChI=1S/C12H24N2O2S/c1-10(9-17-3)13-11-4-6-14(7-5-11)8-12(15)16-2/h10-11,13H,4-9H2,1-3H3
• InChIKey: YZLROVLSAPEFOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-{[1-(methylsulfanyl)propan-2-yl]amino}piperidin-1-yl)acetate
• IUPAC Traditional name: methyl 2-(4-{[1-(methylsulfanyl)propan-2-yl]amino}piperidin-1-yl)acetate
• Synonyms: methyl (4-{[1-methyl-2-(methylthio)ethyl]amino}piperidin-1-yl)acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6912472
• LogD (pH = 7.4): -2.0977802
• Log P: 0.6667492
• Molar Refractivity: 72.5429 cm^3
• Polarizability: 28.981865 Å^3
• Polar Surface Area: 41.57 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: 0.89
• LOG S: -0.85
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7