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

• ChemBase ID: 362701
• Molecular Formular: C20H19FN4O3
• Molecular Mass: 382.3882632
• Monoisotopic Mass: 382.14411871
• SMILES: N1(C(=O)c2cc3ncn(c3cc2)CCO)C(C(=O)NCC1)c1cc(F)ccc1
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)N1CCNC(=O)C1c1cccc(c1)F
• InChI: InChI=1S/C20H19FN4O3/c21-15-3-1-2-13(10-15)18-19(27)22-6-7-25(18)20(28)14-4-5-17-16(11-14)23-12-24(17)8-9-26/h1-5,10-12,18,26H,6-9H2,(H,22,27)
• InChIKey: VTPXCGZHXSYRQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluorophenyl)-4-[1-(2-hydroxyethyl)-1H-1,3-benzodiazole-5-carbonyl]piperazin-2-one
• IUPAC Traditional name: 3-(3-fluorophenyl)-4-[1-(2-hydroxyethyl)-1,3-benzodiazole-5-carbonyl]piperazin-2-one
• Synonyms: 3-(3-fluorophenyl)-4-{[1-(2-hydroxyethyl)-1H-benzimidazol-5-yl]carbonyl}piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.015058
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8304766
• LogD (pH = 7.4): 0.8925242
• Log P: 0.89339364
• Molar Refractivity: 100.4381 cm^3
• Polarizability: 38.82273 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.99
• LOG S: -2.45
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4