1-{4-[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]piperazin-1-yl}ethan-1-one

• ChemBase ID: 349191
• Molecular Formular: C16H22N4O
• Molecular Mass: 286.37208
• Monoisotopic Mass: 286.17936134
• SMILES: n1c([nH]c2c1ccc(c2C)C)CN1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCN(CC1)Cc1nc2c([nH]1)c(C)c(cc2)C
• InChI: InChI=1S/C16H22N4O/c1-11-4-5-14-16(12(11)2)18-15(17-14)10-19-6-8-20(9-7-19)13(3)21/h4-5H,6-10H2,1-3H3,(H,17,18)
• InChIKey: FFJQHUPUTOVQAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]piperazin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl]piperazin-1-yl}ethanone
• Synonyms: 2-[(4-acetylpiperazin-1-yl)methyl]-6,7-dimethyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.074307
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.79239523
• LogD (pH = 7.4): 1.358651
• Log P: 1.374924
• Molar Refractivity: 83.2419 cm^3
• Polarizability: 33.074448 Å^3
• Polar Surface Area: 52.23 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: 1.84
• LOG S: -2.86
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 2