3-{[(cyclopropylmethyl)amino]methyl}-1-(2,2-dimethylpropyl)-3-hydroxypiperidin-2-one

• ChemBase ID: 438410
• Molecular Formular: C15H28N2O2
• Molecular Mass: 268.39502
• Monoisotopic Mass: 268.21507815
• SMILES: C1(=O)N(CC(C)(C)C)CCCC1(O)CNCC1CC1
• Canonical SMILES: O=C1N(CCCC1(O)CNCC1CC1)CC(C)(C)C
• InChI: InChI=1S/C15H28N2O2/c1-14(2,3)11-17-8-4-7-15(19,13(17)18)10-16-9-12-5-6-12/h12,16,19H,4-11H2,1-3H3
• InChIKey: QDSMVWJWXKIYDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.460617
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8447086
• LogD (pH = 7.4): -0.77031314
• Log P: 1.3320054
• Molar Refractivity: 76.0212 cm^3
• Polarizability: 30.253265 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.42
• LOG S: -2.11
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6