2-[4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase ID: 556086
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: c12c(non1)ccc(c2)CN1CC(N(Cc2cc(c(cc2)OC)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C22H28N4O3/c1-16-11-17(4-6-22(16)28-2)14-26-9-8-25(15-19(26)7-10-27)13-18-3-5-20-21(12-18)24-29-23-20/h3-6,11-12,19,27H,7-10,13-15H2,1-2H3
• InChIKey: RMEGKWZPDHWEEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol
• Synonyms: 2-[4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(4-methoxy-3-methylbenzyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.06539653
• LogD (pH = 7.4): 1.837647
• Log P: 2.6216328
• Molar Refractivity: 113.6725 cm^3
• Polarizability: 44.51924 Å^3
• Polar Surface Area: 74.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.81
• LOG S: -1.59
• Polar Surface Area: 74.86 Å^2
• Rotatable Bonds: 6