N-methyl-4-[2-oxo-2-(piperidin-1-yl)ethoxy]-N-[1-(pyridin-3-yl)ethyl]benzamide

• ChemBase ID: 861451
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: C(=O)(N(C(c1cnccc1)C)C)c1ccc(OCC(=O)N2CCCCC2)cc1
• Canonical SMILES: CC(N(C(=O)c1ccc(cc1)OCC(=O)N1CCCCC1)C)c1cccnc1
• InChI: InChI=1S/C22H27N3O3/c1-17(19-7-6-12-23-15-19)24(2)22(27)18-8-10-20(11-9-18)28-16-21(26)25-13-4-3-5-14-25/h6-12,15,17H,3-5,13-14,16H2,1-2H3
• InChIKey: HBQRSJZQPSAPQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-[2-oxo-2-(piperidin-1-yl)ethoxy]-N-[1-(pyridin-3-yl)ethyl]benzamide
• IUPAC Traditional name: N-methyl-4-[2-oxo-2-(piperidin-1-yl)ethoxy]-N-[1-(pyridin-3-yl)ethyl]benzamide
• Synonyms: N-methyl-4-(2-oxo-2-piperidin-1-ylethoxy)-N-(1-pyridin-3-ylethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.586706
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9368408
• LogD (pH = 7.4): 2.0047445
• Log P: 2.0057015
• Molar Refractivity: 108.1097 cm^3
• Polarizability: 41.42379 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.93
• LOG S: -2.33
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 6