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

• ChemBase ID: 764138
• Molecular Formular: C18H20FN5O
• Molecular Mass: 341.3827032
• Monoisotopic Mass: 341.16518851
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2oc(nn2)C2CC2)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1Cc1nnc(o1)C1CC1
• InChI: InChI=1S/C18H20FN5O/c19-12-6-7-13-14(9-12)21-17(20-13)15-3-1-2-8-24(15)10-16-22-23-18(25-16)11-4-5-11/h6-7,9,11,15H,1-5,8,10H2,(H,20,21)
• InChIKey: VBUOTZSQQSSVJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 91.647 cm^3
• Polarizability: 35.571526 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 11.477234
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8611342
• LogD (pH = 7.4): 2.155643
• Log P: 2.1610317

供应商提供(Chembridge)

• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 2.33
• LOG S: -2.67