(2S)-1-({3-[(2-chloro-6-fluorophenyl)methoxy]phenyl}methyl)-4-methyl-2-(propan-2-yl)piperazine

• ChemBase ID: 480351
• Molecular Formular: C22H28ClFN2O
• Molecular Mass: 390.9219232
• Monoisotopic Mass: 390.18741943
• SMILES: N1([C@H](CN(CC1)C)C(C)C)Cc1cc(OCc2c(Cl)cccc2F)ccc1
• Canonical SMILES: CN1CCN([C@H](C1)C(C)C)Cc1cccc(c1)OCc1c(F)cccc1Cl
• InChI: InChI=1S/C22H28ClFN2O/c1-16(2)22-14-25(3)10-11-26(22)13-17-6-4-7-18(12-17)27-15-19-20(23)8-5-9-21(19)24/h4-9,12,16,22H,10-11,13-15H2,1-3H3/t22-/m1/s1
• InChIKey: UJJUOXNPBJCHNF-JOCHJYFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-({3-[(2-chloro-6-fluorophenyl)methoxy]phenyl}methyl)-4-methyl-2-(propan-2-yl)piperazine
• IUPAC Traditional name: (2S)-1-({3-[(2-chloro-6-fluorophenyl)methoxy]phenyl}methyl)-2-isopropyl-4-methylpiperazine
• Synonyms: (2S)-1-{3-[(2-chloro-6-fluorobenzyl)oxy]benzyl}-2-isopropyl-4-methylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1780066
• LogD (pH = 7.4): 3.7771938
• Log P: 5.3793807
• Molar Refractivity: 110.1622 cm^3
• Polarizability: 42.850296 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.07
• LOG S: -4.52
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 6