N-{3-[3-(4-methylphenoxymethyl)piperidin-1-yl]-3-oxopropyl}acetamide

• ChemBase ID: 399346
• Molecular Formular: C18H26N2O3
• Molecular Mass: 318.41064
• Monoisotopic Mass: 318.1943427
• SMILES: N1(C(=O)CCNC(=O)C)CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: CC(=O)NCCC(=O)N1CCCC(C1)COc1ccc(cc1)C
• InChI: InChI=1S/C18H26N2O3/c1-14-5-7-17(8-6-14)23-13-16-4-3-11-20(12-16)18(22)9-10-19-15(2)21/h5-8,16H,3-4,9-13H2,1-2H3,(H,19,21)
• InChIKey: XQHPZFLNORWCGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[3-(4-methylphenoxymethyl)piperidin-1-yl]-3-oxopropyl}acetamide
• IUPAC Traditional name: N-{3-[3-(4-methylphenoxymethyl)piperidin-1-yl]-3-oxopropyl}acetamide
• Synonyms: N-(3-{3-[(4-methylphenoxy)methyl]piperidin-1-yl}-3-oxopropyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.601446
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2165833
• LogD (pH = 7.4): 1.2165834
• Log P: 1.2165834
• Molar Refractivity: 89.5068 cm^3
• Polarizability: 34.717968 Å^3
• Polar Surface Area: 58.64 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: 1.71
• LOG S: -2.98
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6