2-(4-methylphenoxy)-N-[2-(1-methylpiperidin-3-yl)ethyl]acetamide

• ChemBase ID: 513471
• Molecular Formular: C17H26N2O2
• Molecular Mass: 290.40054
• Monoisotopic Mass: 290.19942808
• SMILES: N1(CC(CCNC(=O)COc2ccc(cc2)C)CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCNC(=O)COc1ccc(cc1)C
• InChI: InChI=1S/C17H26N2O2/c1-14-5-7-16(8-6-14)21-13-17(20)18-10-9-15-4-3-11-19(2)12-15/h5-8,15H,3-4,9-13H2,1-2H3,(H,18,20)
• InChIKey: VENGWQKHURHZLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenoxy)-N-[2-(1-methylpiperidin-3-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(4-methylphenoxy)-N-[2-(1-methylpiperidin-3-yl)ethyl]acetamide
• Synonyms: 2-(4-methylphenoxy)-N-[2-(1-methylpiperidin-3-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.504998
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2028936
• LogD (pH = 7.4): 0.15442389
• Log P: 2.1556883
• Molar Refractivity: 85.236 cm^3
• Polarizability: 33.191235 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.71
• LOG S: -3.63
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6