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

• ChemBase ID: 511935
• Molecular Formular: C25H32N4O
• Molecular Mass: 404.54778
• Monoisotopic Mass: 404.25761166
• SMILES: n1(c(CN2CC(N(CC2)CCCc2ccccc2)CCO)ccc1)c1ncccc1
• Canonical SMILES: OCCC1CN(CCN1CCCc1ccccc1)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C25H32N4O/c30-19-13-23-20-27(17-18-28(23)15-6-10-22-8-2-1-3-9-22)21-24-11-7-16-29(24)25-12-4-5-14-26-25/h1-5,7-9,11-12,14,16,23,30H,6,10,13,15,17-21H2
• InChIKey: FLEIRCGQUJPVGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(3-phenylpropyl)-4-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-(3-phenylpropyl)-4-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}piperazin-2-yl]ethanol
• Synonyms: 2-(1-(3-phenylpropyl)-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): 0.8376504
• LogD (pH = 7.4): 2.5309925
• Log P: 3.907395
• Molar Refractivity: 133.2338 cm^3
• Polarizability: 47.6502 Å^3
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.21
• LOG S: -3.54
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 9