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

• ChemBase ID: 747419
• Molecular Formular: C23H30N4OS
• Molecular Mass: 410.5755
• Monoisotopic Mass: 410.2140326
• SMILES: n1(c2nccs2)c(CN2CC(N(CC2)CCCc2ccccc2)CCO)ccc1
• Canonical SMILES: OCCC1CN(CCN1CCCc1ccccc1)Cc1cccn1c1nccs1
• InChI: InChI=1S/C23H30N4OS/c28-16-10-21-18-25(19-22-9-5-13-27(22)23-24-11-17-29-23)14-15-26(21)12-4-8-20-6-2-1-3-7-20/h1-3,5-7,9,11,13,17,21,28H,4,8,10,12,14-16,18-19H2
• InChIKey: RIOYQIWRUOWAMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(3-phenylpropyl)-4-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-(3-phenylpropyl)-4-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}piperazin-2-yl]ethanol
• Synonyms: 2-(1-(3-phenylpropyl)-4-{[1-(1,3-thiazol-2-yl)-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): 0.8233158
• LogD (pH = 7.4): 2.5187764
• Log P: 3.8736525
• Molar Refractivity: 129.7589 cm^3
• Polarizability: 46.292793 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: 4.02
• LOG S: -3.25
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 9