2-{1-[(5-tert-butyl-2-hydroxyphenyl)methyl]piperidin-4-yl}-N-methylacetamide

• ChemBase ID: 764129
• Molecular Formular: C19H30N2O2
• Molecular Mass: 318.4537
• Monoisotopic Mass: 318.23072821
• SMILES: c1(cc(C(C)(C)C)ccc1O)CN1CCC(CC(=O)NC)CC1
• Canonical SMILES: CNC(=O)CC1CCN(CC1)Cc1cc(ccc1O)C(C)(C)C
• InChI: InChI=1S/C19H30N2O2/c1-19(2,3)16-5-6-17(22)15(12-16)13-21-9-7-14(8-10-21)11-18(23)20-4/h5-6,12,14,22H,7-11,13H2,1-4H3,(H,20,23)
• InChIKey: WKWUKRIHCYEBAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(5-tert-butyl-2-hydroxyphenyl)methyl]piperidin-4-yl}-N-methylacetamide
• IUPAC Traditional name: 2-{1-[(5-tert-butyl-2-hydroxyphenyl)methyl]piperidin-4-yl}-N-methylacetamide
• Synonyms: 2-[1-(5-tert-butyl-2-hydroxybenzyl)piperidin-4-yl]-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.458537
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.39199153
• LogD (pH = 7.4): 1.1497005
• Log P: 2.056058
• Molar Refractivity: 94.9234 cm^3
• Polarizability: 36.79885 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.2
• LOG S: -2.82
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5