1-(2-cyclohexylethyl)-3-hydroxy-3-{[methyl(prop-2-en-1-yl)amino]methyl}piperidin-2-one

• ChemBase ID: 629307
• Molecular Formular: C18H32N2O2
• Molecular Mass: 308.45888
• Monoisotopic Mass: 308.24637827
• SMILES: C1(C(=O)N(CCC2CCCCC2)CCC1)(CN(CC=C)C)O
• Canonical SMILES: C=CCN(CC1(O)CCCN(C1=O)CCC1CCCCC1)C
• InChI: InChI=1S/C18H32N2O2/c1-3-12-19(2)15-18(22)11-7-13-20(17(18)21)14-10-16-8-5-4-6-9-16/h3,16,22H,1,4-15H2,2H3
• InChIKey: MYXHHITUPHVKQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-cyclohexylethyl)-3-hydroxy-3-{[methyl(prop-2-en-1-yl)amino]methyl}piperidin-2-one
• IUPAC Traditional name: 1-(2-cyclohexylethyl)-3-hydroxy-3-{[methyl(prop-2-en-1-yl)amino]methyl}piperidin-2-one
• Synonyms: 3-{[allyl(methyl)amino]methyl}-1-(2-cyclohexylethyl)-3-hydroxypiperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.443756
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4321919
• LogD (pH = 7.4): 1.2981318
• Log P: 2.52432
• Molar Refractivity: 90.8173 cm^3
• Polarizability: 35.537243 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.22
• LOG S: -4.2
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 7