3-benzyl-4-{3-[(dimethylamino)methyl]benzoyl}piperazin-2-one

• ChemBase ID: 518846
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: N1(C(=O)c2cc(CN(C)C)ccc2)C(C(=O)NCC1)Cc1ccccc1
• Canonical SMILES: CN(Cc1cccc(c1)C(=O)N1CCNC(=O)C1Cc1ccccc1)C
• InChI: InChI=1S/C21H25N3O2/c1-23(2)15-17-9-6-10-18(13-17)21(26)24-12-11-22-20(25)19(24)14-16-7-4-3-5-8-16/h3-10,13,19H,11-12,14-15H2,1-2H3,(H,22,25)
• InChIKey: ZNRZVLRZQGNZKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4-{3-[(dimethylamino)methyl]benzoyl}piperazin-2-one
• IUPAC Traditional name: 3-benzyl-4-{3-[(dimethylamino)methyl]benzoyl}piperazin-2-one
• Synonyms: 3-benzyl-4-{3-[(dimethylamino)methyl]benzoyl}-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.90715
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.54280716
• LogD (pH = 7.4): 1.2297206
• Log P: 2.1609175
• Molar Refractivity: 103.4199 cm^3
• Polarizability: 39.489075 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.33
• LOG S: -3.15
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4