2-[4-(2,2-dimethylpropyl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase ID: 862058
• Molecular Formular: C18H29FN2O
• Molecular Mass: 308.4340632
• Monoisotopic Mass: 308.22639178
• SMILES: N1(C(CN(CC(C)(C)C)CC1)CCO)Cc1ccc(F)cc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)CC(C)(C)C
• InChI: InChI=1S/C18H29FN2O/c1-18(2,3)14-20-9-10-21(17(13-20)8-11-22)12-15-4-6-16(19)7-5-15/h4-7,17,22H,8-14H2,1-3H3
• InChIKey: VIQCXGLMJNODCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2,2-dimethylpropyl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(2,2-dimethylpropyl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol
• Synonyms: 2-[4-(2,2-dimethylpropyl)-1-(4-fluorobenzyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.1587852
• LogD (pH = 7.4): 1.500778
• Log P: 2.956393
• Molar Refractivity: 89.8374 cm^3
• Polarizability: 35.01624 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.05
• LOG S: -1.54
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 6