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

• ChemBase ID: 855500
• Molecular Formular: C19H30N2O2
• Molecular Mass: 318.4537
• Monoisotopic Mass: 318.23072821
• SMILES: N1(CC(NC(=O)COC)CCC1)Cc1ccc(CC(C)C)cc1
• Canonical SMILES: COCC(=O)NC1CCCN(C1)Cc1ccc(cc1)CC(C)C
• InChI: InChI=1S/C19H30N2O2/c1-15(2)11-16-6-8-17(9-7-16)12-21-10-4-5-18(13-21)20-19(22)14-23-3/h6-9,15,18H,4-5,10-14H2,1-3H3,(H,20,22)
• InChIKey: GVPZDJRDQAFSBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.312332
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.43366143
• LogD (pH = 7.4): 2.1996427
• Log P: 2.9175262
• Molar Refractivity: 94.4507 cm^3
• Polarizability: 36.89031 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.84
• LOG S: -2.4
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5