2-[4-(3,5-dimethyl-1H-indole-2-carbonyl)-1-(furan-3-ylmethyl)piperazin-2-yl]ethan-1-ol

• ChemBase ID: 348187
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N1CC(N(Cc2cocc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cocc1)C(=O)c1[nH]c2c(c1C)cc(cc2)C
• InChI: InChI=1S/C22H27N3O3/c1-15-3-4-20-19(11-15)16(2)21(23-20)22(27)25-8-7-24(18(13-25)5-9-26)12-17-6-10-28-14-17/h3-4,6,10-11,14,18,23,26H,5,7-9,12-13H2,1-2H3
• InChIKey: DFVWAXAWKLDXAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3,5-dimethyl-1H-indole-2-carbonyl)-1-(furan-3-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(3,5-dimethyl-1H-indole-2-carbonyl)-1-(furan-3-ylmethyl)piperazin-2-yl]ethanol
• Synonyms: 2-[4-[(3,5-dimethyl-1H-indol-2-yl)carbonyl]-1-(3-furylmethyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.74197
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4409364
• LogD (pH = 7.4): 2.409559
• Log P: 2.4583073
• Molar Refractivity: 109.9802 cm^3
• Polarizability: 42.66003 Å^3
• Polar Surface Area: 72.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.01
• LOG S: -2.84
• Polar Surface Area: 72.71 Å^2
• Rotatable Bonds: 5