1-(1H-1,3-benzodiazole-5-carbonyl)-N-(4-fluorophenyl)piperazine-2-carboxamide

• ChemBase ID: 585319
• Molecular Formular: C19H18FN5O2
• Molecular Mass: 367.3769232
• Monoisotopic Mass: 367.14445306
• SMILES: N1(C(C(=O)Nc2ccc(F)cc2)CNCC1)C(=O)c1cc2nc[nH]c2cc1
• Canonical SMILES: Fc1ccc(cc1)NC(=O)C1CNCCN1C(=O)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C19H18FN5O2/c20-13-2-4-14(5-3-13)24-18(26)17-10-21-7-8-25(17)19(27)12-1-6-15-16(9-12)23-11-22-15/h1-6,9,11,17,21H,7-8,10H2,(H,22,23)(H,24,26)
• InChIKey: UZOPFFCNLAXYFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-1,3-benzodiazole-5-carbonyl)-N-(4-fluorophenyl)piperazine-2-carboxamide
• IUPAC Traditional name: 1-(1H-1,3-benzodiazole-5-carbonyl)-N-(4-fluorophenyl)piperazine-2-carboxamide
• Synonyms: 1-(1H-benzimidazol-5-ylcarbonyl)-N-(4-fluorophenyl)-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.712146
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.37582767
• LogD (pH = 7.4): 1.1209633
• Log P: 1.2885115
• Molar Refractivity: 98.9193 cm^3
• Polarizability: 37.94228 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.49
• LOG S: -2.3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 3