1-{2-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-2-oxoethyl}piperidin-2-one

• ChemBase ID: 495834
• Molecular Formular: C15H26N2O3
• Molecular Mass: 282.37854
• Monoisotopic Mass: 282.1943427
• SMILES: N1(C(=O)CN2C(=O)CCCC2)CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: O=C(N1CC[C@](C(C1)(C)C)(C)O)CN1CCCCC1=O
• InChI: InChI=1S/C15H26N2O3/c1-14(2)11-17(9-7-15(14,3)20)13(19)10-16-8-5-4-6-12(16)18/h20H,4-11H2,1-3H3/t15-/m0/s1
• InChIKey: ZGNFNKGVLMQMHG-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-2-oxoethyl}piperidin-2-one
• IUPAC Traditional name: 1-{2-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-2-oxoethyl}piperidin-2-one
• Synonyms: 1-{2-[(4S)-4-hydroxy-3,3,4-trimethyl-1-piperidinyl]-2-oxoethyl}-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.503906
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.22266038
• LogD (pH = 7.4): -0.22266038
• Log P: -0.22266033
• Molar Refractivity: 76.5776 cm^3
• Polarizability: 29.962423 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.87
• LOG S: -2.0
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 2