2-hydroxy-2-methyl-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)propanamide

• ChemBase ID: 530135
• Molecular Formular: C20H32N2O2
• Molecular Mass: 332.48028
• Monoisotopic Mass: 332.24637827
• SMILES: C(=O)(NC1CN(Cc2ccc(CC(C)C)cc2)CCC1)C(O)(C)C
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NC(=O)C(O)(C)C)C
• InChI: InChI=1S/C20H32N2O2/c1-15(2)12-16-7-9-17(10-8-16)13-22-11-5-6-18(14-22)21-19(23)20(3,4)24/h7-10,15,18,24H,5-6,11-14H2,1-4H3,(H,21,23)
• InChIKey: OFKFQFDAABAKKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-2-methyl-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)propanamide
• IUPAC Traditional name: 2-hydroxy-2-methyl-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)propanamide
• Synonyms: 2-hydroxy-N-[1-(4-isobutylbenzyl)-3-piperidinyl]-2-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.282542
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.925539
• LogD (pH = 7.4): 2.671925
• Log P: 3.27593
• Molar Refractivity: 98.9067 cm^3
• Polarizability: 38.660496 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.26
• LOG S: -3.06
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5