4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[(3,4-dimethylphenyl)methyl]piperazin-2-one

• ChemBase ID: 696958
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: c12c(CN3CC(=O)N(Cc4cc(c(cc4)C)C)CC3)cccc1non2
• Canonical SMILES: O=C1CN(CCN1Cc1ccc(c(c1)C)C)Cc1cccc2c1non2
• InChI: InChI=1S/C20H22N4O2/c1-14-6-7-16(10-15(14)2)11-24-9-8-23(13-19(24)25)12-17-4-3-5-18-20(17)22-26-21-18/h3-7,10H,8-9,11-13H2,1-2H3
• InChIKey: GUPHCMIBAMSLDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[(3,4-dimethylphenyl)methyl]piperazin-2-one
• IUPAC Traditional name: 4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[(3,4-dimethylphenyl)methyl]piperazin-2-one
• Synonyms: 4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-(3,4-dimethylbenzyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2289908
• LogD (pH = 7.4): 2.939309
• Log P: 2.9628491
• Molar Refractivity: 101.1037 cm^3
• Polarizability: 39.145557 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.98
• LOG S: -4.3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 4