2-[4-(4-fluorophenyl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]-1-[2-(pyridin-3-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 574653
• Molecular Formular: C30H32FN5O3
• Molecular Mass: 529.6051832
• Monoisotopic Mass: 529.24891813
• SMILES: N1(C(=O)COc2c(cc(c3ccc(cc3)F)cc2)CN(Cc2nonc2C)C)C(c2cnccc2)CCCC1
• Canonical SMILES: CN(Cc1nonc1C)Cc1cc(ccc1OCC(=O)N1CCCCC1c1cccnc1)c1ccc(cc1)F
• InChI: InChI=1S/C30H32FN5O3/c1-21-27(34-39-33-21)19-35(2)18-25-16-23(22-8-11-26(31)12-9-22)10-13-29(25)38-20-30(37)36-15-4-3-7-28(36)24-6-5-14-32-17-24/h5-6,8-14,16-17,28H,3-4,7,15,18-20H2,1-2H3
• InChIKey: XCLQZEMOZIWHPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-fluorophenyl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]-1-[2-(pyridin-3-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-[4-(4-fluorophenyl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]-1-[2-(pyridin-3-yl)piperidin-1-yl]ethanone
• Synonyms: 1-(4'-fluoro-4-{2-oxo-2-[2-(3-pyridinyl)-1-piperidinyl]ethoxy}-3-biphenylyl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.511013
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.8590329
• LogD (pH = 7.4): 3.5871425
• Log P: 3.6083858
• Molar Refractivity: 147.4371 cm^3
• Polarizability: 57.17105 Å^3
• Polar Surface Area: 84.59 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.73
• LOG S: -4.55
• Polar Surface Area: 84.59 Å^2
• Rotatable Bonds: 9