5-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}-1H-1,3-benzodiazole

• ChemBase ID: 528615
• Molecular Formular: C23H26FN5O
• Molecular Mass: 407.4838432
• Monoisotopic Mass: 407.2121387
• SMILES: N1(C(=O)c2cc3nc[nH]c3cc2)CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C23H26FN5O/c24-18-4-6-19(7-5-18)27-10-12-28(13-11-27)20-2-1-9-29(15-20)23(30)17-3-8-21-22(14-17)26-16-25-21/h3-8,14,16,20H,1-2,9-13,15H2,(H,25,26)
• InChIKey: BZRJSCFKGVKLKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}-1H-1,3-benzodiazole
• Synonyms: 5-({3-[4-(4-fluorophenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.748352
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.93890035
• LogD (pH = 7.4): 2.616201
• Log P: 2.9226472
• Molar Refractivity: 115.8356 cm^3
• Polarizability: 44.504787 Å^3
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.58
• LOG S: -4.8
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 3