1-(2-ethylpiperidin-1-yl)-2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethan-1-one

• ChemBase ID: 476038
• Molecular Formular: C27H36FN3O2
• Molecular Mass: 453.5920432
• Monoisotopic Mass: 453.27915563
• SMILES: N1(C(=O)COc2c(cc(c3ccc(cc3)F)cc2)CN2CCN(CC2)C)C(CC)CCCC1
• Canonical SMILES: CCC1CCCCN1C(=O)COc1ccc(cc1CN1CCN(CC1)C)c1ccc(cc1)F
• InChI: InChI=1S/C27H36FN3O2/c1-3-25-6-4-5-13-31(25)27(32)20-33-26-12-9-22(21-7-10-24(28)11-8-21)18-23(26)19-30-16-14-29(2)15-17-30/h7-12,18,25H,3-6,13-17,19-20H2,1-2H3
• InChIKey: UPXCCRSJGUVCCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethylpiperidin-1-yl)-2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethan-1-one
• IUPAC Traditional name: 1-(2-ethylpiperidin-1-yl)-2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethanone
• Synonyms: 1-({4-[2-(2-ethyl-1-piperidinyl)-2-oxoethoxy]-4'-fluoro-3-biphenylyl}methyl)-4-methylpiperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.555122
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7052428
• LogD (pH = 7.4): 3.4791253
• Log P: 4.3018746
• Molar Refractivity: 131.2516 cm^3
• Polarizability: 52.02767 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.46
• LOG S: -3.6
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 6