3-[(diethylamino)methyl]-1-(2,2-dimethylpropyl)-3-hydroxypiperidin-2-one

• ChemBase ID: 499482
• Molecular Formular: C15H30N2O2
• Molecular Mass: 270.4109
• Monoisotopic Mass: 270.23072821
• SMILES: C1(C(=O)N(CC(C)(C)C)CCC1)(CN(CC)CC)O
• Canonical SMILES: CCN(CC1(O)CCCN(C1=O)CC(C)(C)C)CC
• InChI: InChI=1S/C15H30N2O2/c1-6-16(7-2)12-15(19)9-8-10-17(13(15)18)11-14(3,4)5/h19H,6-12H2,1-5H3
• InChIKey: LFDDIBNWWGKNDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(diethylamino)methyl]-1-(2,2-dimethylpropyl)-3-hydroxypiperidin-2-one
• IUPAC Traditional name: 3-[(diethylamino)methyl]-1-(2,2-dimethylpropyl)-3-hydroxypiperidin-2-one
• Synonyms: 3-[(diethylamino)methyl]-1-(2,2-dimethylpropyl)-3-hydroxy-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.4508295
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7297423
• LogD (pH = 7.4): -0.42311898
• Log P: 1.6480919
• Molar Refractivity: 78.8711 cm^3
• Polarizability: 30.980993 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.92
• LOG S: -1.2
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3