2-{4-[(2-chloro-6-fluorophenyl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 681834
• Molecular Formular: C21H33ClFN3O
• Molecular Mass: 397.9576232
• Monoisotopic Mass: 397.22961859
• SMILES: N1(C(CN(Cc2c(F)cccc2Cl)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C21H33ClFN3O/c1-16(2)25-9-6-17(7-10-25)26-12-11-24(14-18(26)8-13-27)15-19-20(22)4-3-5-21(19)23/h3-5,16-18,27H,6-15H2,1-2H3
• InChIKey: SAIYTMOPMHWBAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(2-chloro-6-fluorophenyl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[(2-chloro-6-fluorophenyl)methyl]-1-(1-isopropylpiperidin-4-yl)piperazin-2-yl}ethanol
• Synonyms: 2-[4-(2-chloro-6-fluorobenzyl)-1-(1-isopropyl-4-piperidinyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921745
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.012586
• LogD (pH = 7.4): 0.5076906
• Log P: 2.7383227
• Molar Refractivity: 111.1184 cm^3
• Polarizability: 43.215263 Å^3
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.75
• LOG S: -1.51
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 5