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

• ChemBase ID: 581266
• Molecular Formular: C21H39N3O2
• Molecular Mass: 365.55326
• Monoisotopic Mass: 365.3042275
• SMILES: C1(C(=O)N(CC(C)(C)C)CCC1)(CN1CCN(CC1)C1CCCCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCN(CC1)C1CCCCC1)CC(C)(C)C
• InChI: InChI=1S/C21H39N3O2/c1-20(2,3)16-24-11-7-10-21(26,19(24)25)17-22-12-14-23(15-13-22)18-8-5-4-6-9-18/h18,26H,4-17H2,1-3H3
• InChIKey: GYJUCMIRGQOLFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.443224
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.676651
• LogD (pH = 7.4): 0.8621876
• Log P: 2.580866
• Molar Refractivity: 106.4382 cm^3
• Polarizability: 42.101627 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: 2.89
• LOG S: -1.53
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 5