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

• ChemBase ID: 571673
• Molecular Formular: C20H22N4O
• Molecular Mass: 334.41488
• Monoisotopic Mass: 334.17936134
• SMILES: n1c([nH]c2c1cccc2)CN1CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H22N4O/c1-15-6-8-16(9-7-15)12-24-11-10-23(14-20(24)25)13-19-21-17-4-2-3-5-18(17)22-19/h2-9H,10-14H2,1H3,(H,21,22)
• InChIKey: WCCWSBUZVHBHFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.480059
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.272834
• LogD (pH = 7.4): 2.4558818
• Log P: 2.4588296
• Molar Refractivity: 98.2232 cm^3
• Polarizability: 39.08634 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.28
• LOG S: -4.44
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4