1-[(3R)-3-methylpiperidin-1-yl]ethan-1-one

• ChemBase ID: 1516
• Molecular Formular: C8H15NO
• Molecular Mass: 141.2108
• Monoisotopic Mass: 141.11536411
• SMILES: C[C@@H]1CCCN(C1)C(=O)C
• Canonical SMILES: C[C@@H]1CCCN(C1)C(=O)C
• InChI: InChI=1S/C8H15NO/c1-7-4-3-5-9(6-7)8(2)10/h7H,3-6H2,1-2H3/t7-/m1/s1
• InChIKey: XKFPNHDGLSYZRC-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R)-3-methylpiperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[(3R)-3-methylpiperidin-1-yl]ethanone
• Synonyms: (3r)-1-Acetyl-3-Methylpiperidine

Database IDs

• PubChem SID: 160964973; 46506076
• PubChem CID: 449120

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.63240135
• LogD (pH = 7.4): 0.6324027
• Log P: 0.6324028
• Molar Refractivity: 40.8729 cm^3
• Polarizability: 15.942945 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.91
• LOG S: -0.01
• Solubility (Water): 1.39e+02 g/l

DETAILS

DrugBank - DB01742

Drug information: experimental