N-{[1-(6-methylquinolin-4-yl)piperidin-4-yl]methyl}acetamide

• ChemBase ID: 728559
• Molecular Formular: C18H23N3O
• Molecular Mass: 297.39472
• Monoisotopic Mass: 297.18411237
• SMILES: c12c(N3CCC(CNC(=O)C)CC3)ccnc1ccc(c2)C
• Canonical SMILES: CC(=O)NCC1CCN(CC1)c1ccnc2c1cc(C)cc2
• InChI: InChI=1S/C18H23N3O/c1-13-3-4-17-16(11-13)18(5-8-19-17)21-9-6-15(7-10-21)12-20-14(2)22/h3-5,8,11,15H,6-7,9-10,12H2,1-2H3,(H,20,22)
• InChIKey: DQTIBRPGUGMGTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(6-methylquinolin-4-yl)piperidin-4-yl]methyl}acetamide
• IUPAC Traditional name: N-{[1-(6-methylquinolin-4-yl)piperidin-4-yl]methyl}acetamide
• Synonyms: N-{[1-(6-methyl-4-quinolinyl)-4-piperidinyl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.831627
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.91956604
• LogD (pH = 7.4): 1.4976815
• Log P: 2.242991
• Molar Refractivity: 89.0927 cm^3
• Polarizability: 35.07568 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.18
• LOG S: -3.23
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3