3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-1-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one

• ChemBase ID: 555927
• Molecular Formular: C21H26FN5O
• Molecular Mass: 383.4624432
• Monoisotopic Mass: 383.2121387
• SMILES: c1(n(ccn1)C(C)C)C1CN(C(=O)CCc2nc3c([nH]2)ccc(c3)F)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCC(=O)N1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C21H26FN5O/c1-14(2)27-11-9-23-21(27)15-4-3-10-26(13-15)20(28)8-7-19-24-17-6-5-16(22)12-18(17)25-19/h5-6,9,11-12,14-15H,3-4,7-8,10,13H2,1-2H3,(H,24,25)
• InChIKey: CEHYYBZMOJJWTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-1-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-1-[3-(1-isopropylimidazol-2-yl)piperidin-1-yl]propan-1-one
• Synonyms: 5-fluoro-2-{3-[3-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]-3-oxopropyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.900876
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.525544
• LogD (pH = 7.4): 2.3863175
• Log P: 2.4178064
• Molar Refractivity: 105.2363 cm^3
• Polarizability: 41.357788 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.59
• LOG S: -4.21
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5