2-{4-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethan-1-ol

• ChemBase ID: 527330
• Molecular Formular: C21H28N4OS
• Molecular Mass: 384.53822
• Monoisotopic Mass: 384.19838254
• SMILES: c1(nc2c(n1CC)cccc2)CN1CC(N(Cc2cscc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1nc2c(n1CC)cccc2
• InChI: InChI=1S/C21H28N4OS/c1-2-25-20-6-4-3-5-19(20)22-21(25)15-23-9-10-24(18(14-23)7-11-26)13-17-8-12-27-16-17/h3-6,8,12,16,18,26H,2,7,9-11,13-15H2,1H3
• InChIKey: BQTDJKIBBVSBGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[(1-ethyl-1,3-benzodiazol-2-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethanol
• Synonyms: 2-[4-[(1-ethyl-1H-benzimidazol-2-yl)methyl]-1-(3-thienylmethyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3267676
• LogD (pH = 7.4): 2.1046822
• Log P: 2.6362107
• Molar Refractivity: 111.0799 cm^3
• Polarizability: 44.17419 Å^3
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.39
• LOG S: -2.48
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 6