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

• ChemBase ID: 317259
• Molecular Formular: C21H27N3OS
• Molecular Mass: 369.52358
• Monoisotopic Mass: 369.1874835
• SMILES: c1(cn(c2c1cccc2)C)CN1CC(N(Cc2cscc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C21H27N3OS/c1-22-13-18(20-4-2-3-5-21(20)22)14-23-8-9-24(19(15-23)6-10-25)12-17-7-11-26-16-17/h2-5,7,11,13,16,19,25H,6,8-10,12,14-15H2,1H3
• InChIKey: FSLMLNWLHZLVRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(1-methyl-1H-indol-3-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[(1-methylindol-3-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethanol
• Synonyms: 2-[4-[(1-methyl-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): 0.06485283
• LogD (pH = 7.4): 1.7977344
• Log P: 3.0187402
• Molar Refractivity: 109.1803 cm^3
• Polarizability: 43.233597 Å^3
• Polar Surface Area: 31.64 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: 3.88
• LOG S: -3.1
• Polar Surface Area: 31.64 Å^2
• Rotatable Bonds: 6