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

• ChemBase ID: 693867
• Molecular Formular: C25H32N4O2
• Molecular Mass: 420.54718
• Monoisotopic Mass: 420.25252628
• SMILES: n1(c(CN2CC(N(Cc3c(OCC)cccc3)CC2)CCO)ccc1)c1cnccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1OCC)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C25H32N4O2/c1-2-31-25-10-4-3-7-21(25)18-28-15-14-27(19-23(28)11-16-30)20-24-9-6-13-29(24)22-8-5-12-26-17-22/h3-10,12-13,17,23,30H,2,11,14-16,18-20H2,1H3
• InChIKey: FJCBEZMJVXLOSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 15.921743
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.23053072
• LogD (pH = 7.4): 2.1370528
• Log P: 2.778844
• Molar Refractivity: 134.7761 cm^3
• Polarizability: 49.065304 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 1
• Log P: 3.96
• LOG S: -1.58