1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(2-methyl-1H-1,3-benzodiazol-5-yl)ethan-1-one

• ChemBase ID: 552853
• Molecular Formular: C16H22N4O2
• Molecular Mass: 302.37148
• Monoisotopic Mass: 302.17427596
• SMILES: n1c([nH]c2c1cc(CC(=O)N1CCN(CC1)CCO)cc2)C
• Canonical SMILES: OCCN1CCN(CC1)C(=O)Cc1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C16H22N4O2/c1-12-17-14-3-2-13(10-15(14)18-12)11-16(22)20-6-4-19(5-7-20)8-9-21/h2-3,10,21H,4-9,11H2,1H3,(H,17,18)
• InChIKey: MFSBUEFFKCEPJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(2-methyl-1H-1,3-benzodiazol-5-yl)ethan-1-one
• IUPAC Traditional name: 1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(2-methyl-1H-1,3-benzodiazol-5-yl)ethanone
• Synonyms: 2-{4-[(2-methyl-1H-benzimidazol-5-yl)acetyl]piperazin-1-yl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.676602
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3244476
• LogD (pH = 7.4): -0.32775828
• Log P: -0.1822559
• Molar Refractivity: 84.6748 cm^3
• Polarizability: 33.758682 Å^3
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.42
• LOG S: -1.76
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 4