N-benzyl-3-(1-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}piperidin-4-yl)-N-methylpropanamide

• ChemBase ID: 584000
• Molecular Formular: C26H35N3O3
• Molecular Mass: 437.5744
• Monoisotopic Mass: 437.267842
• SMILES: N1(C(=O)COc2c(nc(cc2)C)CC)CCC(CCC(=O)N(Cc2ccccc2)C)CC1
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N1CCC(CC1)CCC(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C26H35N3O3/c1-4-23-24(12-10-20(2)27-23)32-19-26(31)29-16-14-21(15-17-29)11-13-25(30)28(3)18-22-8-6-5-7-9-22/h5-10,12,21H,4,11,13-19H2,1-3H3
• InChIKey: ILACUYUUUGGXIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-3-(1-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}piperidin-4-yl)-N-methylpropanamide
• IUPAC Traditional name: N-benzyl-3-(1-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}piperidin-4-yl)-N-methylpropanamide
• Synonyms: N-benzyl-3-(1-{[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetyl}-4-piperidinyl)-N-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.583456
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1357841
• LogD (pH = 7.4): 2.7333562
• Log P: 2.7507346
• Molar Refractivity: 125.6606 cm^3
• Polarizability: 48.856995 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.49
• LOG S: -5.14
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 8