4-(1H-1,3-benzodiazole-5-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one

• ChemBase ID: 431729
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: N1(C(=O)c2cc3nc[nH]c3cc2)CC(=O)N(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C20H20N4O3/c1-27-16-4-2-3-14(9-16)11-23-7-8-24(12-19(23)25)20(26)15-5-6-17-18(10-15)22-13-21-17/h2-6,9-10,13H,7-8,11-12H2,1H3,(H,21,22)
• InChIKey: VKRUHKHUXVIVEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-1,3-benzodiazole-5-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• IUPAC Traditional name: 4-(1H-1,3-benzodiazole-5-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• Synonyms: 4-(1H-benzimidazol-5-ylcarbonyl)-1-(3-methoxybenzyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.743898
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9775252
• LogD (pH = 7.4): 1.0697939
• Log P: 1.0711662
• Molar Refractivity: 100.6473 cm^3
• Polarizability: 39.273907 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.21
• LOG S: -3.35
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 4