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

• ChemBase ID: 391008
• Molecular Formular: C24H31N5O
• Molecular Mass: 405.53584
• Monoisotopic Mass: 405.25286064
• SMILES: n1(c(CN2CC(N(CC2)CCCc2ccccc2)CCO)ccc1)c1ncccn1
• Canonical SMILES: OCCC1CN(CCN1CCCc1ccccc1)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C24H31N5O/c30-18-11-22-19-27(16-17-28(22)14-4-9-21-7-2-1-3-8-21)20-23-10-5-15-29(23)24-25-12-6-13-26-24/h1-3,5-8,10,12-13,15,22,30H,4,9,11,14,16-20H2
• InChIKey: FNSPQNKXTCXQLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(3-phenylpropyl)-4-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-(3-phenylpropyl)-4-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}piperazin-2-yl]ethanol
• Synonyms: 2-(1-(3-phenylpropyl)-4-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-2-piperazinyl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921761
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.23325635
• LogD (pH = 7.4): 1.9271388
• Log P: 3.2858853
• Molar Refractivity: 131.6875 cm^3
• Polarizability: 46.746548 Å^3
• Polar Surface Area: 57.42 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.26
• LOG S: -3.1
• Polar Surface Area: 57.42 Å^2
• Rotatable Bonds: 9