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

• ChemBase ID: 528530
• Molecular Formular: C21H24N6O2
• Molecular Mass: 392.45426
• Monoisotopic Mass: 392.19607404
• SMILES: c1(nc2c([nH]1)cccc2)CN(C(=O)CC1N(Cc2ncccc2)CCNC1=O)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1nc2c([nH]1)cccc2)C)Cc1ccccn1
• InChI: InChI=1S/C21H24N6O2/c1-26(14-19-24-16-7-2-3-8-17(16)25-19)20(28)12-18-21(29)23-10-11-27(18)13-15-6-4-5-9-22-15/h2-9,18H,10-14H2,1H3,(H,23,29)(H,24,25)
• InChIKey: MLKMFGAOALOIQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.467518
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.16902988
• LogD (pH = 7.4): 0.14789128
• Log P: 0.15289347
• Molar Refractivity: 107.7511 cm^3
• Polarizability: 43.122807 Å^3
• Polar Surface Area: 94.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.93
• LOG S: -1.25
• Polar Surface Area: 94.22 Å^2
• Rotatable Bonds: 6