N-({1-[(3-ethenylphenyl)methyl]piperidin-3-yl}methyl)-2-hydroxyacetamide

• ChemBase ID: 831875
• Molecular Formular: C17H24N2O2
• Molecular Mass: 288.38466
• Monoisotopic Mass: 288.18377802
• SMILES: N1(Cc2cc(C=C)ccc2)CC(CNC(=O)CO)CCC1
• Canonical SMILES: OCC(=O)NCC1CCCN(C1)Cc1cccc(c1)C=C
• InChI: InChI=1S/C17H24N2O2/c1-2-14-5-3-6-15(9-14)11-19-8-4-7-16(12-19)10-18-17(21)13-20/h2-3,5-6,9,16,20H,1,4,7-8,10-13H2,(H,18,21)
• InChIKey: KDQLKIQQZFHKEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(3-ethenylphenyl)methyl]piperidin-3-yl}methyl)-2-hydroxyacetamide
• IUPAC Traditional name: N-({1-[(3-ethenylphenyl)methyl]piperidin-3-yl}methyl)-2-hydroxyacetamide
• Synonyms: 2-hydroxy-N-{[1-(3-vinylbenzyl)piperidin-3-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Polarizability: 33.042027 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.635549
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7958566
• LogD (pH = 7.4): -0.16956045
• Log P: 1.3662785
• Molar Refractivity: 85.534 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 2
• Log P: 1.36
• LOG S: -2.46