2-(3-{[3-(2-hydroxyethyl)-4-(3-methylbutyl)piperazin-1-yl]methyl}-1H-indol-1-yl)acetamide

• ChemBase ID: 519631
• Molecular Formular: C22H34N4O2
• Molecular Mass: 386.53096
• Monoisotopic Mass: 386.26817635
• SMILES: n1(cc(c2c1cccc2)CN1CC(N(CC1)CCC(C)C)CCO)CC(=O)N
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1cn(c2c1cccc2)CC(=O)N
• InChI: InChI=1S/C22H34N4O2/c1-17(2)7-9-25-11-10-24(15-19(25)8-12-27)13-18-14-26(16-22(23)28)21-6-4-3-5-20(18)21/h3-6,14,17,19,27H,7-13,15-16H2,1-2H3,(H2,23,28)
• InChIKey: JBGRPYBKXOBVHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{[3-(2-hydroxyethyl)-4-(3-methylbutyl)piperazin-1-yl]methyl}-1H-indol-1-yl)acetamide
• IUPAC Traditional name: 2-(3-{[3-(2-hydroxyethyl)-4-(3-methylbutyl)piperazin-1-yl]methyl}indol-1-yl)acetamide
• Synonyms: 2-(3-{[3-(2-hydroxyethyl)-4-(3-methylbutyl)-1-piperazinyl]methyl}-1H-indol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.727913
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5478927
• LogD (pH = 7.4): -0.14359242
• Log P: 1.7957839
• Molar Refractivity: 113.7909 cm^3
• Polarizability: 45.48197 Å^3
• Polar Surface Area: 74.73 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.18
• LOG S: -1.2
• Polar Surface Area: 74.73 Å^2
• Rotatable Bonds: 8