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

• ChemBase ID: 550165
• Molecular Formular: C21H34FN3O
• Molecular Mass: 363.5125632
• Monoisotopic Mass: 363.26859094
• SMILES: N1(CC(N(Cc2ccc(F)cc2)CC1)CCO)C1CCN(CC1)CCC
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)C1CCN(CC1)CCC
• InChI: InChI=1S/C21H34FN3O/c1-2-10-23-11-7-20(8-12-23)25-14-13-24(21(17-25)9-15-26)16-18-3-5-19(22)6-4-18/h3-6,20-21,26H,2,7-17H2,1H3
• InChIKey: VPUXYFSIMLZSBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.255963
• LogD (pH = 7.4): -0.43436638
• Log P: 2.2402253
• Molar Refractivity: 106.4188 cm^3
• Polarizability: 41.34017 Å^3
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.22
• LOG S: -1.31
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 5