1-[(3-methylphenyl)methyl]-4-(quinolin-4-ylmethyl)piperazin-2-one

• ChemBase ID: 865264
• Molecular Formular: C22H23N3O
• Molecular Mass: 345.43752
• Monoisotopic Mass: 345.18411237
• SMILES: N1(C(=O)CN(Cc2c3c(ncc2)cccc3)CC1)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1=O)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C22H23N3O/c1-17-5-4-6-18(13-17)14-25-12-11-24(16-22(25)26)15-19-9-10-23-21-8-3-2-7-20(19)21/h2-10,13H,11-12,14-16H2,1H3
• InChIKey: OIHMXNOCERACGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methylphenyl)methyl]-4-(quinolin-4-ylmethyl)piperazin-2-one
• IUPAC Traditional name: 1-[(3-methylphenyl)methyl]-4-(quinolin-4-ylmethyl)piperazin-2-one
• Synonyms: 1-(3-methylbenzyl)-4-(4-quinolinylmethyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1233094
• LogD (pH = 7.4): 3.1930003
• Log P: 3.2570596
• Molar Refractivity: 103.907 cm^3
• Polarizability: 41.419937 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.91
• LOG S: -4.2
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4