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

• ChemBase ID: 581420
• Molecular Formular: C18H19FN4O3
• Molecular Mass: 358.3668632
• Monoisotopic Mass: 358.14411871
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)CCc2cc(no2)O)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1C(=O)CCc1onc(c1)O
• InChI: InChI=1S/C18H19FN4O3/c19-11-4-6-13-14(9-11)21-18(20-13)15-3-1-2-8-23(15)17(25)7-5-12-10-16(24)22-26-12/h4,6,9-10,15H,1-3,5,7-8H2,(H,20,21)(H,22,24)
• InChIKey: CDIBICJEKZJDTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one
• IUPAC Traditional name: 1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one
• Synonyms: 5-{3-[2-(5-fluoro-1H-benzimidazol-2-yl)-1-piperidinyl]-3-oxopropyl}-3-isoxazolol

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.0498605
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.145367
• LogD (pH = 7.4): 1.0654669
• Log P: 2.0658522
• Molar Refractivity: 92.3039 cm^3
• Polarizability: 35.745415 Å^3
• Polar Surface Area: 95.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.0
• LOG S: -3.52
• Polar Surface Area: 95.25 Å^2
• Rotatable Bonds: 4