2-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethan-1-ol

• ChemBase ID: 776372
• Molecular Formular: C19H27N3OS2
• Molecular Mass: 377.56718
• Monoisotopic Mass: 377.1595545
• SMILES: n1c(sc2c1CCCC2)CN1CC(N(Cc2cscc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C19H27N3OS2/c23-9-5-16-12-21(7-8-22(16)11-15-6-10-24-14-15)13-19-20-17-3-1-2-4-18(17)25-19/h6,10,14,16,23H,1-5,7-9,11-13H2
• InChIKey: FSVYXNRYMYGHTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
• Synonyms: 2-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1-(3-thienylmethyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.87904745
• LogD (pH = 7.4): 2.52332
• Log P: 2.8868709
• Molar Refractivity: 104.729 cm^3
• Polarizability: 40.499653 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.34
• LOG S: -2.65
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 6