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

• ChemBase ID: 605713
• Molecular Formular: C21H24FN3OS
• Molecular Mass: 385.4981632
• Monoisotopic Mass: 385.16241162
• SMILES: n1c(sc2c1cccc2)CN1CC(N(Cc2c(F)cccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C21H24FN3OS/c22-18-6-2-1-5-16(18)13-25-11-10-24(14-17(25)9-12-26)15-21-23-19-7-3-4-8-20(19)27-21/h1-8,17,26H,9-15H2
• InChIKey: YKRPVXUJOQKZPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.921743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6711383
• LogD (pH = 7.4): 3.097176
• Log P: 3.2719543
• Molar Refractivity: 106.7054 cm^3
• Polarizability: 42.53878 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 3.86
• LOG S: -2.24