2-[1-(3-phenylpropyl)-4-(1,3-thiazol-2-ylmethyl)piperazin-2-yl]ethan-1-ol

• ChemBase ID: 646552
• Molecular Formular: C19H27N3OS
• Molecular Mass: 345.50218
• Monoisotopic Mass: 345.1874835
• SMILES: N1(C(CN(Cc2nccs2)CC1)CCO)CCCc1ccccc1
• Canonical SMILES: OCCC1CN(CCN1CCCc1ccccc1)Cc1nccs1
• InChI: InChI=1S/C19H27N3OS/c23-13-8-18-15-21(16-19-20-9-14-24-19)11-12-22(18)10-4-7-17-5-2-1-3-6-17/h1-3,5-6,9,14,18,23H,4,7-8,10-13,15-16H2
• InChIKey: KBIBXGPHMTTYLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(3-phenylpropyl)-4-(1,3-thiazol-2-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-(3-phenylpropyl)-4-(1,3-thiazol-2-ylmethyl)piperazin-2-yl]ethanol
• Synonyms: 2-[1-(3-phenylpropyl)-4-(1,3-thiazol-2-ylmethyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921761
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.22072864
• LogD (pH = 7.4): 1.5530632
• Log P: 2.3810492
• Molar Refractivity: 99.9827 cm^3
• Polarizability: 38.98008 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.81
• LOG S: -1.55
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 8