N-tert-butyl-2-(4-{[3-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl}phenoxy)acetamide

• ChemBase ID: 858329
• Molecular Formular: C21H34N2O3
• Molecular Mass: 362.50626
• Monoisotopic Mass: 362.25694296
• SMILES: N1(CC(C(O)(C)C)CCC1)Cc1ccc(OCC(=O)NC(C)(C)C)cc1
• Canonical SMILES: O=C(NC(C)(C)C)COc1ccc(cc1)CN1CCCC(C1)C(O)(C)C
• InChI: InChI=1S/C21H34N2O3/c1-20(2,3)22-19(24)15-26-18-10-8-16(9-11-18)13-23-12-6-7-17(14-23)21(4,5)25/h8-11,17,25H,6-7,12-15H2,1-5H3,(H,22,24)
• InChIKey: KULDPDYDAIWKCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-2-(4-{[3-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl}phenoxy)acetamide
• IUPAC Traditional name: N-tert-butyl-2-(4-{[3-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl}phenoxy)acetamide
• Synonyms: N-(tert-butyl)-2-(4-{[3-(1-hydroxy-1-methylethyl)piperidin-1-yl]methyl}phenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.667806
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0271639
• LogD (pH = 7.4): 0.51425123
• Log P: 2.2230165
• Molar Refractivity: 105.1735 cm^3
• Polarizability: 41.249023 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.27
• LOG S: -3.78
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 7