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

• ChemBase ID: 737713
• Molecular Formular: C25H32N4O
• Molecular Mass: 404.54778
• Monoisotopic Mass: 404.25761166
• SMILES: n1(c(CN2CC(N(CC2)CCCc2ccccc2)CCO)ccc1)c1cnccc1
• Canonical SMILES: OCCC1CN(CCN1CCCc1ccccc1)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C25H32N4O/c30-18-12-24-20-27(16-17-28(24)14-5-9-22-7-2-1-3-8-22)21-25-11-6-15-29(25)23-10-4-13-26-19-23/h1-4,6-8,10-11,13,15,19,24,30H,5,9,12,14,16-18,20-21H2
• InChIKey: NOZMSEZRCIEDSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(3-phenylpropyl)-4-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-(3-phenylpropyl)-4-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}piperazin-2-yl]ethanol
• Synonyms: 2-(1-(3-phenylpropyl)-4-{[1-(3-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): 0.05542619
• LogD (pH = 7.4): 1.9261065
• Log P: 3.3129373
• Molar Refractivity: 132.9203 cm^3
• Polarizability: 48.34522 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: -2.72
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 9