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

• ChemBase ID: 562662
• Molecular Formular: C22H29N3OS
• Molecular Mass: 383.55016
• Monoisotopic Mass: 383.20313356
• SMILES: c1(cn(c2c1cccc2)CC)CN1CC(N(Cc2cscc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1cn(c2c1cccc2)CC
• InChI: InChI=1S/C22H29N3OS/c1-2-24-15-19(21-5-3-4-6-22(21)24)14-23-9-10-25(20(16-23)7-11-26)13-18-8-12-27-17-18/h3-6,8,12,15,17,20,26H,2,7,9-11,13-14,16H2,1H3
• InChIKey: BFOJHCAPXSYHKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.44946334
• LogD (pH = 7.4): 2.1902657
• Log P: 3.3755481
• Molar Refractivity: 113.9289 cm^3
• Polarizability: 45.07914 Å^3
• Polar Surface Area: 31.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.41
• LOG S: -3.3
• Polar Surface Area: 31.64 Å^2
• Rotatable Bonds: 6