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

• ChemBase ID: 450399
• Molecular Formular: C24H32N2O3
• Molecular Mass: 396.52248
• Monoisotopic Mass: 396.24129289
• SMILES: C1(=O)N(Cc2ccc(cc2)C(C)C)CCCC1(O)CNCCc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CCNCC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C24H32N2O3/c1-18(2)21-8-4-20(5-9-21)16-26-15-3-13-24(29,23(26)28)17-25-14-12-19-6-10-22(27)11-7-19/h4-11,18,25,27,29H,3,12-17H2,1-2H3
• InChIKey: ZOOOMHWQAKFGTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.29065
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.51984745
• LogD (pH = 7.4): 1.8980058
• Log P: 3.3531206
• Molar Refractivity: 116.0888 cm^3
• Polarizability: 45.094994 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.9
• LOG S: -3.99
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 8