1-(2,2-dimethylpropyl)-3-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxypiperidin-2-one

• ChemBase ID: 670982
• Molecular Formular: C17H33N3O2
• Molecular Mass: 311.46282
• Monoisotopic Mass: 311.25727731
• SMILES: C1(C(=O)N(CC(C)(C)C)CCC1)(CN1CCN(CC1)CC)O
• Canonical SMILES: CCN1CCN(CC1)CC1(O)CCCN(C1=O)CC(C)(C)C
• InChI: InChI=1S/C17H33N3O2/c1-5-18-9-11-19(12-10-18)14-17(22)7-6-8-20(15(17)21)13-16(2,3)4/h22H,5-14H2,1-4H3
• InChIKey: UVTDWNRHBIIFSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-dimethylpropyl)-3-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxypiperidin-2-one
• IUPAC Traditional name: 1-(2,2-dimethylpropyl)-3-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxypiperidin-2-one
• Synonyms: 1-(2,2-dimethylpropyl)-3-[(4-ethyl-1-piperazinyl)methyl]-3-hydroxy-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.443191
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8235871
• LogD (pH = 7.4): -0.093383
• Log P: 1.1384035
• Molar Refractivity: 90.1726 cm^3
• Polarizability: 35.46285 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.33
• LOG S: -0.41
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 4