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

• ChemBase ID: 433008
• Molecular Formular: C20H21FN4O
• Molecular Mass: 352.4053432
• Monoisotopic Mass: 352.16993953
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)CCc2cnccc2)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1C(=O)CCc1cccnc1
• InChI: InChI=1S/C20H21FN4O/c21-15-7-8-16-17(12-15)24-20(23-16)18-5-1-2-11-25(18)19(26)9-6-14-4-3-10-22-13-14/h3-4,7-8,10,12-13,18H,1-2,5-6,9,11H2,(H,23,24)
• InChIKey: BLBDDKRPDKIUKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• IUPAC Traditional name: 1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• Synonyms: 5-fluoro-2-{1-[3-(3-pyridinyl)propanoyl]-2-piperidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.467289
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5660834
• LogD (pH = 7.4): 2.7642894
• Log P: 2.767222
• Molar Refractivity: 96.3791 cm^3
• Polarizability: 38.196064 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.53
• LOG S: -2.63
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4