N-(2-{[3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]methyl}quinolin-6-yl)acetamide

• ChemBase ID: 352057
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: N1(C(CN(Cc2nc3c(cc(NC(=O)C)cc3)cc2)CC1)CCO)CC(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1ccc2c(n1)ccc(c2)NC(=O)C
• InChI: InChI=1S/C22H32N4O2/c1-16(2)13-26-10-9-25(15-21(26)8-11-27)14-20-5-4-18-12-19(23-17(3)28)6-7-22(18)24-20/h4-7,12,16,21,27H,8-11,13-15H2,1-3H3,(H,23,28)
• InChIKey: PAEWQLQHKPCFDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]methyl}quinolin-6-yl)acetamide
• IUPAC Traditional name: N-(2-{[3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]methyl}quinolin-6-yl)acetamide
• Synonyms: N-(2-{[3-(2-hydroxyethyl)-4-isobutyl-1-piperazinyl]methyl}-6-quinolinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.302183
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2524407
• LogD (pH = 7.4): 0.37635008
• Log P: 1.9125271
• Molar Refractivity: 113.485 cm^3
• Polarizability: 45.040146 Å^3
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.07
• LOG S: -2.3
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 6