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

• ChemBase ID: 489238
• Molecular Formular: C17H25N3O
• Molecular Mass: 287.3999
• Monoisotopic Mass: 287.19976244
• SMILES: c1(cn(c2c1cccc2)C)CN1CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C17H25N3O/c1-18-8-9-20(13-15(18)7-10-21)12-14-11-19(2)17-6-4-3-5-16(14)17/h3-6,11,15,21H,7-10,12-13H2,1-2H3
• InChIKey: YDAZIVCXKDZRRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921778
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5871042
• LogD (pH = 7.4): 0.08429607
• Log P: 1.513825
• Molar Refractivity: 87.4619 cm^3
• Polarizability: 35.01814 Å^3
• Polar Surface Area: 31.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.54
• LOG S: -1.35
• Polar Surface Area: 31.64 Å^2
• Rotatable Bonds: 4