3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-1-[3-(2-methoxybenzoyl)piperidin-1-yl]propan-1-one

• ChemBase ID: 379574
• Molecular Formular: C23H24FN3O3
• Molecular Mass: 409.4533632
• Monoisotopic Mass: 409.18016986
• SMILES: n1c([nH]c2c1cc(cc2)F)CCC(=O)N1CC(C(=O)c2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1C(=O)C1CCCN(C1)C(=O)CCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C23H24FN3O3/c1-30-20-7-3-2-6-17(20)23(29)15-5-4-12-27(14-15)22(28)11-10-21-25-18-9-8-16(24)13-19(18)26-21/h2-3,6-9,13,15H,4-5,10-12,14H2,1H3,(H,25,26)
• InChIKey: JIFVIIOTQZUWMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-1-[3-(2-methoxybenzoyl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-1-[3-(2-methoxybenzoyl)piperidin-1-yl]propan-1-one
• Synonyms: {1-[3-(5-fluoro-1H-benzimidazol-2-yl)propanoyl]-3-piperidinyl}(2-methoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.900834
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5789485
• LogD (pH = 7.4): 2.8120506
• Log P: 2.8161287
• Molar Refractivity: 110.6427 cm^3
• Polarizability: 43.51743 Å^3
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.05
• LOG S: -5.04
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 5