2-[1-(3-methylbut-2-en-1-yl)-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase ID: 537943
• Molecular Formular: C21H29N3OS
• Molecular Mass: 371.53946
• Monoisotopic Mass: 371.20313356
• SMILES: c1(ncc(s1)CN1CC(N(CC=C(C)C)CC1)CCO)c1ccccc1
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)Cc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C21H29N3OS/c1-17(2)8-10-24-12-11-23(15-19(24)9-13-25)16-20-14-22-21(26-20)18-6-4-3-5-7-18/h3-8,14,19,25H,9-13,15-16H2,1-2H3
• InChIKey: XSXWNCKEFDHVCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(3-methylbut-2-en-1-yl)-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-(3-methylbut-2-en-1-yl)-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl]ethanol
• Synonyms: 2-{1-(3-methyl-2-buten-1-yl)-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9283651
• LogD (pH = 7.4): 2.689502
• Log P: 3.3686354
• Molar Refractivity: 120.691 cm^3
• Polarizability: 43.197834 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.23
• LOG S: -2.92
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 7