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

• ChemBase ID: 330108
• Molecular Formular: C21H34FN3O
• Molecular Mass: 363.5125632
• Monoisotopic Mass: 363.26859094
• SMILES: N1(C(CN(Cc2c(F)cccc2)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1ccccc1F
• InChI: InChI=1S/C21H34FN3O/c1-17(2)24-10-7-19(8-11-24)25-13-12-23(16-20(25)9-14-26)15-18-5-3-4-6-21(18)22/h3-6,17,19-20,26H,7-16H2,1-2H3
• InChIKey: LOOULQCUALJHIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(2-fluorophenyl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[(2-fluorophenyl)methyl]-1-(1-isopropylpiperidin-4-yl)piperazin-2-yl}ethanol
• Synonyms: 2-[4-(2-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): -3.1344118
• LogD (pH = 7.4): -0.2900514
• Log P: 2.134278
• Molar Refractivity: 106.3136 cm^3
• Polarizability: 41.340023 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: 3.04
• LOG S: -1.03
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 5