3-(2-hydroxyethyl)-4-{2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]acetyl}piperazin-2-one

• ChemBase ID: 834803
• Molecular Formular: C17H22N4O4
• Molecular Mass: 346.38098
• Monoisotopic Mass: 346.1641052
• SMILES: N1(C(C(=O)NCC1)CCO)C(=O)COCc1nc2c([nH]1)cc(cc2)C
• Canonical SMILES: OCCC1C(=O)NCCN1C(=O)COCc1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C17H22N4O4/c1-11-2-3-12-13(8-11)20-15(19-12)9-25-10-16(23)21-6-5-18-17(24)14(21)4-7-22/h2-3,8,14,22H,4-7,9-10H2,1H3,(H,18,24)(H,19,20)
• InChIKey: AHXXMXJLGGRUAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxyethyl)-4-{2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]acetyl}piperazin-2-one
• IUPAC Traditional name: 3-(2-hydroxyethyl)-4-{2-[(5-methyl-3H-1,3-benzodiazol-2-yl)methoxy]acetyl}piperazin-2-one
• Synonyms: 3-(2-hydroxyethyl)-4-{[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetyl}piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.3984165
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.96558917
• LogD (pH = 7.4): -0.8563757
• Log P: -0.85473275
• Molar Refractivity: 90.3415 cm^3
• Polarizability: 36.003265 Å^3
• Polar Surface Area: 107.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.43
• LOG S: -2.67
• Polar Surface Area: 107.55 Å^2
• Rotatable Bonds: 6