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

• ChemBase ID: 399843
• Molecular Formular: C23H34N4O2
• Molecular Mass: 398.54166
• Monoisotopic Mass: 398.26817635
• SMILES: N1(C(CN(Cc2nc3c(cc(NC(=O)C)cc3)cc2)CC1)CCO)CCC(C)C
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1ccc2c(n1)ccc(c2)NC(=O)C
• InChI: InChI=1S/C23H34N4O2/c1-17(2)8-10-27-12-11-26(16-22(27)9-13-28)15-21-5-4-19-14-20(24-18(3)29)6-7-23(19)25-21/h4-7,14,17,22,28H,8-13,15-16H2,1-3H3,(H,24,29)
• InChIKey: SVEUOQJXAIHPRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.302183
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9065381
• LogD (pH = 7.4): 0.7055786
• Log P: 2.279142
• Molar Refractivity: 118.163 cm^3
• Polarizability: 46.885418 Å^3
• Polar Surface Area: 68.7 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: 3.6
• LOG S: -2.72
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 7