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

• ChemBase ID: 861483
• Molecular Formular: C25H28FN3O2
• Molecular Mass: 421.5071232
• Monoisotopic Mass: 421.21655537
• SMILES: c1(nc2c(n1C1CCN(C(=O)Cc3cc(OC)ccc3)CC1)ccc(c2)F)C1CCC1
• Canonical SMILES: COc1cccc(c1)CC(=O)N1CCC(CC1)n1c(nc2c1ccc(c2)F)C1CCC1
• InChI: InChI=1S/C25H28FN3O2/c1-31-21-7-2-4-17(14-21)15-24(30)28-12-10-20(11-13-28)29-23-9-8-19(26)16-22(23)27-25(29)18-5-3-6-18/h2,4,7-9,14,16,18,20H,3,5-6,10-13,15H2,1H3
• InChIKey: WLDBTKROKTVFKB-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-(3-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-[4-(2-cyclobutyl-5-fluoro-1,3-benzodiazol-1-yl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
• Synonyms: 2-cyclobutyl-5-fluoro-1-{1-[(3-methoxyphenyl)acetyl]-4-piperidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4236915
• LogD (pH = 7.4): 3.8918796
• Log P: 3.9036806
• Molar Refractivity: 117.4299 cm^3
• Polarizability: 46.32866 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.36
• LOG S: -6.22
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4