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

• ChemBase ID: 421331
• Molecular Formular: C22H30FN3O
• Molecular Mass: 371.4915032
• Monoisotopic Mass: 371.23729082
• SMILES: c1(nc2c(n1C1CCN(C(=O)C(CC)CC)CC1)ccc(c2)F)C1CCC1
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)n1c(nc2c1ccc(c2)F)C1CCC1)CC
• InChI: InChI=1S/C22H30FN3O/c1-3-15(4-2)22(27)25-12-10-18(11-13-25)26-20-9-8-17(23)14-19(20)24-21(26)16-6-5-7-16/h8-9,14-16,18H,3-7,10-13H2,1-2H3
• InChIKey: NAVZJZAYTTZPSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-cyclobutyl-5-fluoro-1H-1,3-benzodiazol-1-yl)piperidin-1-yl]-2-ethylbutan-1-one
• IUPAC Traditional name: 1-[4-(2-cyclobutyl-5-fluoro-1,3-benzodiazol-1-yl)piperidin-1-yl]-2-ethylbutan-1-one
• Synonyms: 2-cyclobutyl-1-[1-(2-ethylbutanoyl)-4-piperidinyl]-5-fluoro-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8796816
• LogD (pH = 7.4): 4.3478703
• Log P: 4.3596716
• Molar Refractivity: 104.6482 cm^3
• Polarizability: 41.58514 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.57
• LOG S: -5.33
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3