N1-[3-(2-methoxyacetamido)-2-methylphenyl]piperidine-1,3-dicarboxamide

• ChemBase ID: 569065
• Molecular Formular: C17H24N4O4
• Molecular Mass: 348.39686
• Monoisotopic Mass: 348.17975527
• SMILES: C(=O)(N1CC(C(=O)N)CCC1)Nc1c(c(NC(=O)COC)ccc1)C
• Canonical SMILES: COCC(=O)Nc1cccc(c1C)NC(=O)N1CCCC(C1)C(=O)N
• InChI: InChI=1S/C17H24N4O4/c1-11-13(19-15(22)10-25-2)6-3-7-14(11)20-17(24)21-8-4-5-12(9-21)16(18)23/h3,6-7,12H,4-5,8-10H2,1-2H3,(H2,18,23)(H,19,22)(H,20,24)
• InChIKey: WDULEPKSEZSHTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N1-[3-(2-methoxyacetamido)-2-methylphenyl]piperidine-1,3-dicarboxamide
• IUPAC Traditional name: N1-[3-(2-methoxyacetamido)-2-methylphenyl]piperidine-1,3-dicarboxamide
• Synonyms: N~1~-{3-[(methoxyacetyl)amino]-2-methylphenyl}piperidine-1,3-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.777186
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.32384843
• LogD (pH = 7.4): 0.32384676
• Log P: 0.3238485
• Molar Refractivity: 95.7988 cm^3
• Polarizability: 35.2753 Å^3
• Polar Surface Area: 113.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.29
• LOG S: -2.8
• Polar Surface Area: 113.76 Å^2
• Rotatable Bonds: 5