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

• ChemBase ID: 517587
• Molecular Formular: C24H30N4O
• Molecular Mass: 390.5212
• Monoisotopic Mass: 390.2419616
• SMILES: n1(c(CN2CC(N(CCc3ccccc3)CC2)CCO)ccc1)c1ncccc1
• Canonical SMILES: OCCC1CN(CCN1CCc1ccccc1)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C24H30N4O/c29-18-12-22-19-26(16-17-27(22)15-11-21-7-2-1-3-8-21)20-23-9-6-14-28(23)24-10-4-5-13-25-24/h1-10,13-14,22,29H,11-12,15-20H2
• InChIKey: AXBDCKZDHSAWQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921761
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.51659805
• LogD (pH = 7.4): 2.2573273
• Log P: 3.4628263
• Molar Refractivity: 128.6328 cm^3
• Polarizability: 45.803772 Å^3
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.83
• LOG S: -3.11
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 8