2-{1-[(4-fluorophenyl)methyl]-4-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperazin-2-yl}ethan-1-ol

• ChemBase ID: 341917
• Molecular Formular: C23H27FN4O
• Molecular Mass: 394.4850832
• Monoisotopic Mass: 394.21688972
• SMILES: n1(c(CN2CC(N(Cc3ccc(F)cc3)CC2)CCO)ccc1)c1cnccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C23H27FN4O/c24-20-7-5-19(6-8-20)16-27-13-12-26(17-22(27)9-14-29)18-23-4-2-11-28(23)21-3-1-10-25-15-21/h1-8,10-11,15,22,29H,9,12-14,16-18H2
• InChIKey: KRXHNFZHTCOGCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-fluorophenyl)methyl]-4-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[(4-fluorophenyl)methyl]-4-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}piperazin-2-yl}ethanol
• Synonyms: 2-(1-(4-fluorobenzyl)-4-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}-2-piperazinyl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1895039
• LogD (pH = 7.4): 2.0862463
• Log P: 2.7224092
• Molar Refractivity: 123.7807 cm^3
• Polarizability: 44.33136 Å^3
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.66
• LOG S: -2.14
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 7