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

• ChemBase ID: 839633
• Molecular Formular: C23H27FN4O
• Molecular Mass: 394.4850832
• Monoisotopic Mass: 394.21688972
• SMILES: n1(c(CN2CC(N(Cc3ccc(F)cc3)CC2)CCO)ccc1)c1ncccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C23H27FN4O/c24-20-8-6-19(7-9-20)16-27-14-13-26(17-21(27)10-15-29)18-22-4-3-12-28(22)23-5-1-2-11-25-23/h1-9,11-12,21,29H,10,13-18H2
• InChIKey: OAEFCTFLTUDXOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-fluorophenyl)methyl]-4-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[(4-fluorophenyl)methyl]-4-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}piperazin-2-yl}ethanol
• Synonyms: 2-(1-(4-fluorobenzyl)-4-{[1-(2-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): 0.9435552
• LogD (pH = 7.4): 2.697513
• Log P: 3.3168669
• Molar Refractivity: 124.0942 cm^3
• Polarizability: 43.653416 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: -3.29
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 7