1-(cyclobutylmethyl)-3-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]piperidin-2-one

• ChemBase ID: 821482
• Molecular Formular: C16H28N2O3
• Molecular Mass: 296.40512
• Monoisotopic Mass: 296.20999277
• SMILES: C1(C(=O)N(CC2CCC2)CCC1)(CN1CCC(CC1)O)O
• Canonical SMILES: OC1CCN(CC1)CC1(O)CCCN(C1=O)CC1CCC1
• InChI: InChI=1S/C16H28N2O3/c19-14-5-9-17(10-6-14)12-16(21)7-2-8-18(15(16)20)11-13-3-1-4-13/h13-14,19,21H,1-12H2
• InChIKey: AAIYATMCXJYFBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclobutylmethyl)-3-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]piperidin-2-one
• IUPAC Traditional name: 1-(cyclobutylmethyl)-3-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]piperidin-2-one
• Synonyms: 1-(cyclobutylmethyl)-3-hydroxy-3-[(4-hydroxy-1-piperidinyl)methyl]-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.444095
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.3039334
• LogD (pH = 7.4): -1.6755335
• Log P: -0.1446225
• Molar Refractivity: 81.4989 cm^3
• Polarizability: 32.001778 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.36
• LOG S: -1.32
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 4