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

• ChemBase ID: 862082
• Molecular Formular: C12H22N2O3
• Molecular Mass: 242.31468
• Monoisotopic Mass: 242.16304257
• SMILES: C1(=O)C(CNC2CC2)(O)CCCN1CCOC
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CNC1CC1
• InChI: InChI=1S/C12H22N2O3/c1-17-8-7-14-6-2-5-12(16,11(14)15)9-13-10-3-4-10/h10,13,16H,2-9H2,1H3
• InChIKey: WCMXRJIJNSJUSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.453102
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.6979017
• LogD (pH = 7.4): -2.2384262
• Log P: -0.65228695
• Molar Refractivity: 64.1916 cm^3
• Polarizability: 25.451466 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: 0.14
• LOG S: -0.88
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5