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

• ChemBase ID: 738902
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: n1(cc(c2c1cccc2)CN1CC(N(CC=C(C)C)CC1)CCO)CC(=O)N
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)Cc1cn(c2c1cccc2)CC(=O)N
• InChI: InChI=1S/C22H32N4O2/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/h3-7,14,19,27H,8-13,15-16H2,1-2H3,(H2,23,28)
• InChIKey: RPPNUOLAMGCJBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.727901
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.544459
• LogD (pH = 7.4): 0.13296597
• Log P: 1.5461118
• Molar Refractivity: 114.4869 cm^3
• Polarizability: 45.245197 Å^3
• Polar Surface Area: 74.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.89
• LOG S: -1.3
• Polar Surface Area: 74.73 Å^2
• Rotatable Bonds: 8