1-(2-methoxyacetyl)-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]piperidine-4-carboxamide

• ChemBase ID: 551099
• Molecular Formular: C17H28N4O3
• Molecular Mass: 336.42922
• Monoisotopic Mass: 336.21614078
• SMILES: N1(C(=O)COC)CCC(C(=O)N(CCCc2n(ccn2)C)C)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)N(CCCc1nccn1C)C
• InChI: InChI=1S/C17H28N4O3/c1-19-12-8-18-15(19)5-4-9-20(2)17(23)14-6-10-21(11-7-14)16(22)13-24-3/h8,12,14H,4-7,9-11,13H2,1-3H3
• InChIKey: SDGCZSPRGRHFCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyacetyl)-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-(2-methoxyacetyl)-N-methyl-N-[3-(1-methylimidazol-2-yl)propyl]piperidine-4-carboxamide
• Synonyms: 1-(methoxyacetyl)-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.836779
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3485801
• LogD (pH = 7.4): -0.6535693
• Log P: -0.615018
• Molar Refractivity: 91.9557 cm^3
• Polarizability: 35.25998 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.73
• LOG S: -2.34
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 7