N-[(1-methylpiperidin-3-yl)methyl]-2-(prop-2-en-1-ylsulfanyl)acetamide

• ChemBase ID: 571897
• Molecular Formular: C12H22N2OS
• Molecular Mass: 242.38088
• Monoisotopic Mass: 242.14528433
• SMILES: N1(CC(CNC(=O)CSCC=C)CCC1)C
• Canonical SMILES: C=CCSCC(=O)NCC1CCCN(C1)C
• InChI: InChI=1S/C12H22N2OS/c1-3-7-16-10-12(15)13-8-11-5-4-6-14(2)9-11/h3,11H,1,4-10H2,2H3,(H,13,15)
• InChIKey: NHXWTZBSCXAMNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methylpiperidin-3-yl)methyl]-2-(prop-2-en-1-ylsulfanyl)acetamide
• IUPAC Traditional name: N-[(1-methylpiperidin-3-yl)methyl]-2-(prop-2-en-1-ylsulfanyl)acetamide
• Synonyms: 2-(allylthio)-N-[(1-methylpiperidin-3-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.05028
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2039824
• LogD (pH = 7.4): -0.5817884
• Log P: 0.9633978
• Molar Refractivity: 71.225 cm^3
• Polarizability: 27.662231 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.33
• LOG S: -2.1
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6