5-fluoro-2-(1-{[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}piperidin-2-yl)-1H-1,3-benzodiazole

• ChemBase ID: 386410
• Molecular Formular: C19H18FN5O2
• Molecular Mass: 367.3769232
• Monoisotopic Mass: 367.14445306
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2oc(nn2)c2occc2)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1Cc1nnc(o1)c1ccco1
• InChI: InChI=1S/C19H18FN5O2/c20-12-6-7-13-14(10-12)22-18(21-13)15-4-1-2-8-25(15)11-17-23-24-19(27-17)16-5-3-9-26-16/h3,5-7,9-10,15H,1-2,4,8,11H2,(H,21,22)
• InChIKey: BJGPJNMJXXTXMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-(1-{[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}piperidin-2-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-fluoro-2-(1-{[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}piperidin-2-yl)-1H-1,3-benzodiazole
• Synonyms: 5-fluoro-2-(1-{[5-(2-furyl)-1,3,4-oxadiazol-2-yl]methyl}-2-piperidinyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.477234
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8842335
• LogD (pH = 7.4): 2.3331397
• Log P: 2.3431878
• Molar Refractivity: 107.2996 cm^3
• Polarizability: 38.01874 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.94
• LOG S: -2.53
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 4