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

• ChemBase ID: 494383
• Molecular Formular: C21H34FN3O
• Molecular Mass: 363.5125632
• Monoisotopic Mass: 363.26859094
• SMILES: N1(CC(N(Cc2ccc(F)cc2)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C21H34FN3O/c1-17(2)23-10-7-20(8-11-23)25-13-12-24(21(16-25)9-14-26)15-18-3-5-19(22)6-4-18/h3-6,17,20-21,26H,7-16H2,1-2H3
• InChIKey: KSWKYSMIJXCYQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.3502755
• LogD (pH = 7.4): -0.50723785
• Log P: 2.134278
• Molar Refractivity: 106.3136 cm^3
• Polarizability: 41.34017 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: 3.0
• LOG S: -1.26
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 5