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

• ChemBase ID: 865752
• Molecular Formular: C19H34N2O3
• Molecular Mass: 338.48486
• Monoisotopic Mass: 338.25694296
• SMILES: C1(C(=O)N(CCC2CCCCC2)CCC1)(CN1CCC(CC1)O)O
• Canonical SMILES: OC1CCN(CC1)CC1(O)CCCN(C1=O)CCC1CCCCC1
• InChI: InChI=1S/C19H34N2O3/c22-17-8-12-20(13-9-17)15-19(24)10-4-11-21(18(19)23)14-7-16-5-2-1-3-6-16/h16-17,22,24H,1-15H2
• InChIKey: QPCNOQHOZDYPKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.444171
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.048181
• LogD (pH = 7.4): -0.41978133
• Log P: 1.1111298
• Molar Refractivity: 95.3789 cm^3
• Polarizability: 37.515747 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.01
• LOG S: -2.24
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 5