2-{[4-(2-methanesulfonylethyl)piperazin-1-yl]methyl}-1H-1,3-benzodiazole

• ChemBase ID: 715688
• Molecular Formular: C15H22N4O2S
• Molecular Mass: 322.42578
• Monoisotopic Mass: 322.14634696
• SMILES: n1c([nH]c2c1cccc2)CN1CCN(CCS(=O)(=O)C)CC1
• Canonical SMILES: CS(=O)(=O)CCN1CCN(CC1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C15H22N4O2S/c1-22(20,21)11-10-18-6-8-19(9-7-18)12-15-16-13-4-2-3-5-14(13)17-15/h2-5H,6-12H2,1H3,(H,16,17)
• InChIKey: KPXZLPQVQOLAAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(2-methanesulfonylethyl)piperazin-1-yl]methyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{[4-(2-methanesulfonylethyl)piperazin-1-yl]methyl}-1H-1,3-benzodiazole
• Synonyms: 2-({4-[2-(methylsulfonyl)ethyl]piperazin-1-yl}methyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.480393
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.84787244
• LogD (pH = 7.4): -0.2149489
• Log P: -0.19912067
• Molar Refractivity: 86.9557 cm^3
• Polarizability: 35.870407 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.22
• LOG S: -0.73
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 5