methyl 4-(4-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate

• ChemBase ID: 399623
• Molecular Formular: C25H25FN4O3
• Molecular Mass: 448.4894032
• Monoisotopic Mass: 448.1910689
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2nc(oc2C)c2ccc(C(=O)OC)cc2)CCCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1oc(c(n1)CN1CCCCC1c1nc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C25H25FN4O3/c1-15-21(29-24(33-15)16-6-8-17(9-7-16)25(31)32-2)14-30-12-4-3-5-22(30)23-27-19-11-10-18(26)13-20(19)28-23/h6-11,13,22H,3-5,12,14H2,1-2H3,(H,27,28)
• InChIKey: UFNIMQGMHSYVGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(4-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate
• IUPAC Traditional name: methyl 4-(4-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate
• Synonyms: methyl 4-(4-{[2-(5-fluoro-1H-benzimidazol-2-yl)-1-piperidinyl]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate

CALCULATED PROPERTIES

JChem

• Log P: 4.4547367
• Molar Refractivity: 132.0183 cm^3
• Polarizability: 48.171677 Å^3
• Polar Surface Area: 84.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 11.4772625
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.613823
• LogD (pH = 7.4): 4.42313

供应商提供(Chembridge)

• Log P: 4.57
• LOG S: -6.02
• Polar Surface Area: 84.25 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 1