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

• ChemBase ID: 824297
• Molecular Formular: C23H29N3OS
• Molecular Mass: 395.56086
• Monoisotopic Mass: 395.20313356
• SMILES: n1c(sc2c1cccc2)CN1CC(N(CC1)CCCc1ccccc1)CCO
• Canonical SMILES: OCCC1CN(CCN1CCCc1ccccc1)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C23H29N3OS/c27-16-12-20-17-25(18-23-24-21-10-4-5-11-22(21)28-23)14-15-26(20)13-6-9-19-7-2-1-3-8-19/h1-5,7-8,10-11,20,27H,6,9,12-18H2
• InChIKey: JHZXMMNRKQEAAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921761
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2826289
• LogD (pH = 7.4): 3.0557384
• Log P: 3.8624823
• Molar Refractivity: 115.845 cm^3
• Polarizability: 46.54 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: 4.41
• LOG S: -3.31
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 8