1-(cyclohexylmethyl)-3-hydroxy-3-(piperidin-1-ylmethyl)piperidin-2-one

• ChemBase ID: 673024
• Molecular Formular: C18H32N2O2
• Molecular Mass: 308.45888
• Monoisotopic Mass: 308.24637827
• SMILES: C1(C(=O)N(CC2CCCCC2)CCC1)(CN1CCCCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCCCC1)CC1CCCCC1
• InChI: InChI=1S/C18H32N2O2/c21-17-18(22,15-19-11-5-2-6-12-19)10-7-13-20(17)14-16-8-3-1-4-9-16/h16,22H,1-15H2
• InChIKey: PEYQMRMXVDXIEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohexylmethyl)-3-hydroxy-3-(piperidin-1-ylmethyl)piperidin-2-one
• IUPAC Traditional name: 1-(cyclohexylmethyl)-3-hydroxy-3-(piperidin-1-ylmethyl)piperidin-2-one
• Synonyms: 1-(cyclohexylmethyl)-3-hydroxy-3-(1-piperidinylmethyl)-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.449913
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0870144
• LogD (pH = 7.4): 0.25723284
• Log P: 2.2768214
• Molar Refractivity: 89.1186 cm^3
• Polarizability: 35.0488 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.71
• LOG S: -2.49
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4