3-hydroxy-3-{[(2-methoxyethyl)amino]methyl}-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-2-one

• ChemBase ID: 697316
• Molecular Formular: C19H30N2O3
• Molecular Mass: 334.4531
• Monoisotopic Mass: 334.22564283
• SMILES: C1(=O)N(Cc2ccc(cc2)C(C)C)CCCC1(O)CNCCOC
• Canonical SMILES: COCCNCC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C19H30N2O3/c1-15(2)17-7-5-16(6-8-17)13-21-11-4-9-19(23,18(21)22)14-20-10-12-24-3/h5-8,15,20,23H,4,9-14H2,1-3H3
• InChIKey: LYOPXJINBMNDEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-3-{[(2-methoxyethyl)amino]methyl}-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-2-one
• IUPAC Traditional name: 3-hydroxy-1-[(4-isopropylphenyl)methyl]-3-{[(2-methoxyethyl)amino]methyl}piperidin-2-one
• Synonyms: 3-hydroxy-1-(4-isopropylbenzyl)-3-{[(2-methoxyethyl)amino]methyl}piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.451342
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0714027
• LogD (pH = 7.4): 0.5293347
• Log P: 1.8516308
• Molar Refractivity: 95.7838 cm^3
• Polarizability: 37.50358 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.7
• LOG S: -3.09
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 8