3-[(cyclobutylamino)methyl]-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one

• ChemBase ID: 716036
• Molecular Formular: C13H24N2O3
• Molecular Mass: 256.34126
• Monoisotopic Mass: 256.17869264
• SMILES: C1(=O)C(CNC2CCC2)(O)CCCN1CCOC
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CNC1CCC1
• InChI: InChI=1S/C13H24N2O3/c1-18-9-8-15-7-3-6-13(17,12(15)16)10-14-11-4-2-5-11/h11,14,17H,2-10H2,1H3
• InChIKey: FXEWKMMXRZLTNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(cyclobutylamino)methyl]-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one
• IUPAC Traditional name: 3-[(cyclobutylamino)methyl]-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one
• Synonyms: 3-[(cyclobutylamino)methyl]-3-hydroxy-1-(2-methoxyethyl)-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.455876
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.3435473
• LogD (pH = 7.4): -2.0931532
• Log P: -0.20771828
• Molar Refractivity: 68.7926 cm^3
• Polarizability: 27.285583 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.69
• LOG S: -0.94
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5