1-methyl-N-(6-methylpyridin-3-yl)-6-oxopiperidine-3-carboxamide

• ChemBase ID: 603591
• Molecular Formular: C13H17N3O2
• Molecular Mass: 247.29298
• Monoisotopic Mass: 247.1320768
• SMILES: N1(C(=O)CCC(C(=O)Nc2cnc(cc2)C)C1)C
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C)Nc1ccc(nc1)C
• InChI: InChI=1S/C13H17N3O2/c1-9-3-5-11(7-14-9)15-13(18)10-4-6-12(17)16(2)8-10/h3,5,7,10H,4,6,8H2,1-2H3,(H,15,18)
• InChIKey: WTFITPMQNNAIOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-(6-methylpyridin-3-yl)-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: 1-methyl-N-(6-methylpyridin-3-yl)-6-oxopiperidine-3-carboxamide
• Synonyms: 1-methyl-N-(6-methyl-3-pyridinyl)-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.823517
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.29916018
• LogD (pH = 7.4): -0.18637815
• Log P: -0.18471296
• Molar Refractivity: 68.5534 cm^3
• Polarizability: 25.781582 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.83
• LOG S: -1.72
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 2