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

• ChemBase ID: 568377
• Molecular Formular: C31H32ClFN4O4
• Molecular Mass: 579.0615832
• Monoisotopic Mass: 578.20961142
• SMILES: c1(nonc1C)CN(Cc1cc(c2ccc(cc2)F)ccc1OCC(=O)N1CCC(CC1)(c1ccc(cc1)Cl)O)C
• Canonical SMILES: CN(Cc1nonc1C)Cc1cc(ccc1OCC(=O)N1CCC(CC1)(O)c1ccc(cc1)Cl)c1ccc(cc1)F
• InChI: InChI=1S/C31H32ClFN4O4/c1-21-28(35-41-34-21)19-36(2)18-24-17-23(22-3-10-27(33)11-4-22)5-12-29(24)40-20-30(38)37-15-13-31(39,14-16-37)25-6-8-26(32)9-7-25/h3-12,17,39H,13-16,18-20H2,1-2H3
• InChIKey: LAWMRSISZSLNFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[4-(4-fluorophenyl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]ethan-1-one
• IUPAC Traditional name: 1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[4-(4-fluorophenyl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]ethanone
• Synonyms: 4-(4-chlorophenyl)-1-({[4'-fluoro-3-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-4-biphenylyl]oxy}acetyl)-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.962115
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.0810406
• LogD (pH = 7.4): 3.7415078
• Log P: 3.761798
• Molar Refractivity: 156.2005 cm^3
• Polarizability: 60.567146 Å^3
• Polar Surface Area: 91.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.16
• LOG S: -6.51
• Polar Surface Area: 91.93 Å^2
• Rotatable Bonds: 9