2-{4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(3-phenylpropyl)piperazin-2-yl}ethan-1-ol

• ChemBase ID: 454313
• Molecular Formular: C25H31N3OS
• Molecular Mass: 421.59814
• Monoisotopic Mass: 421.21878363
• SMILES: c1(ncc(s1)CN1CC(N(CC1)CCCc1ccccc1)CCO)c1ccccc1
• Canonical SMILES: OCCC1CN(CCN1CCCc1ccccc1)Cc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C25H31N3OS/c29-17-13-23-19-27(15-16-28(23)14-7-10-21-8-3-1-4-9-21)20-24-18-26-25(30-24)22-11-5-2-6-12-22/h1-6,8-9,11-12,18,23,29H,7,10,13-17,19-20H2
• InChIKey: PDGPPRFMZDCKQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921761
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.731716
• LogD (pH = 7.4): 3.5031476
• Log P: 4.465092
• Molar Refractivity: 135.5414 cm^3
• Polarizability: 49.28896 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.91
• LOG S: -3.98
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 9