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

• ChemBase ID: 646549
• Molecular Formular: C25H28FN3O2
• Molecular Mass: 421.5071232
• Monoisotopic Mass: 421.21655537
• SMILES: c1(nc2c(n1C1CCN(C(=O)Cc3ccc(cc3)OC)CC1)ccc(c2)F)C1CCC1
• Canonical SMILES: COc1ccc(cc1)CC(=O)N1CCC(CC1)n1c(nc2c1ccc(c2)F)C1CCC1
• InChI: InChI=1S/C25H28FN3O2/c1-31-21-8-5-17(6-9-21)15-24(30)28-13-11-20(12-14-28)29-23-10-7-19(26)16-22(23)27-25(29)18-3-2-4-18/h5-10,16,18,20H,2-4,11-15H2,1H3
• InChIKey: YJAOSQOUCMTQQU-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-(4-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-[4-(2-cyclobutyl-5-fluoro-1,3-benzodiazol-1-yl)piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
• Synonyms: 2-cyclobutyl-5-fluoro-1-{1-[(4-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: 46.328632 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