N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide

• ChemBase ID: 368281
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: C(C1N(Cc2cnccc2)CCNC1=O)C(=O)N(Cc1n(ccn1)C)CC
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1cccnc1)Cc1nccn1C
• InChI: InChI=1S/C19H26N6O2/c1-3-24(14-17-21-7-9-23(17)2)18(26)11-16-19(27)22-8-10-25(16)13-15-5-4-6-20-12-15/h4-7,9,12,16H,3,8,10-11,13-14H2,1-2H3,(H,22,27)
• InChIKey: XKQLEVXYEJXJQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide
• IUPAC Traditional name: N-ethyl-N-[(1-methylimidazol-2-yl)methyl]-2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide
• Synonyms: N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-[3-oxo-1-(3-pyridinylmethyl)-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.888392
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8673859
• LogD (pH = 7.4): -0.7849152
• Log P: -0.75282264
• Molar Refractivity: 101.9629 cm^3
• Polarizability: 39.241093 Å^3
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.92
• LOG S: -0.27
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 7