4-[2-(1H-1,3-benzodiazol-1-yl)propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one

• ChemBase ID: 697074
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: n1(cnc2c1cccc2)C(C(=O)N1CC(=O)N(Cc2ccc(cc2)C)CC1)C
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)C(=O)C(n1cnc2c1cccc2)C
• InChI: InChI=1S/C22H24N4O2/c1-16-7-9-18(10-8-16)13-24-11-12-25(14-21(24)27)22(28)17(2)26-15-23-19-5-3-4-6-20(19)26/h3-10,15,17H,11-14H2,1-2H3
• InChIKey: WHIYIBDFUFLCPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(1H-1,3-benzodiazol-1-yl)propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC Traditional name: 4-[2-(1,3-benzodiazol-1-yl)propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
• Synonyms: 4-[2-(1H-benzimidazol-1-yl)propanoyl]-1-(4-methylbenzyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.414347
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.09033
• LogD (pH = 7.4): 2.3499954
• Log P: 2.3550994
• Molar Refractivity: 107.4443 cm^3
• Polarizability: 42.424587 Å^3
• Polar Surface Area: 58.44 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: 2.76
• LOG S: -4.3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4