3-[(3,3-diethylpyrrolidin-1-yl)methyl]-3-hydroxy-1-(2-phenylethyl)piperidin-2-one

• ChemBase ID: 704893
• Molecular Formular: C22H34N2O2
• Molecular Mass: 358.51756
• Monoisotopic Mass: 358.26202834
• SMILES: C1(C(=O)N(CCc2ccccc2)CCC1)(CN1CC(CC1)(CC)CC)O
• Canonical SMILES: CCC1(CC)CCN(C1)CC1(O)CCCN(C1=O)CCc1ccccc1
• InChI: InChI=1S/C22H34N2O2/c1-3-21(4-2)13-16-23(17-21)18-22(26)12-8-14-24(20(22)25)15-11-19-9-6-5-7-10-19/h5-7,9-10,26H,3-4,8,11-18H2,1-2H3
• InChIKey: LVYKKTQCVLWEHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3,3-diethylpyrrolidin-1-yl)methyl]-3-hydroxy-1-(2-phenylethyl)piperidin-2-one
• IUPAC Traditional name: 3-[(3,3-diethylpyrrolidin-1-yl)methyl]-3-hydroxy-1-(2-phenylethyl)piperidin-2-one
• Synonyms: 3-[(3,3-diethylpyrrolidin-1-yl)methyl]-3-hydroxy-1-(2-phenylethyl)piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.474468
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.1036213
• LogD (pH = 7.4): 0.74059427
• Log P: 3.3632147
• Molar Refractivity: 106.2119 cm^3
• Polarizability: 41.697254 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: 4.34
• LOG S: -5.52
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 7