1-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one

• ChemBase ID: 599135
• Molecular Formular: C20H21FN4O
• Molecular Mass: 352.4053432
• Monoisotopic Mass: 352.16993953
• SMILES: n1c([nH]c2c1cc(cc2)F)C1CCN(C(=O)CCc2cnccc2)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCN(CC1)C(=O)CCc1cccnc1
• InChI: InChI=1S/C20H21FN4O/c21-16-4-5-17-18(12-16)24-20(23-17)15-7-10-25(11-8-15)19(26)6-3-14-2-1-9-22-13-14/h1-2,4-5,9,12-13,15H,3,6-8,10-11H2,(H,23,24)
• InChIKey: KHYSCSARRXFSNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• IUPAC Traditional name: 1-[4-(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]-4-piperidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.831938
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.996674
• LogD (pH = 7.4): 2.2951918
• Log P: 2.300027
• Molar Refractivity: 96.7891 cm^3
• Polarizability: 38.197018 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: 2.45
• LOG S: -2.56
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4