N-{[1-(6-chloro-8-methylquinolin-4-yl)piperidin-4-yl]methyl}acetamide

• ChemBase ID: 832534
• Molecular Formular: C18H22ClN3O
• Molecular Mass: 331.83978
• Monoisotopic Mass: 331.14514002
• SMILES: c12c(N3CCC(CNC(=O)C)CC3)ccnc1c(cc(c2)Cl)C
• Canonical SMILES: CC(=O)NCC1CCN(CC1)c1ccnc2c1cc(Cl)cc2C
• InChI: InChI=1S/C18H22ClN3O/c1-12-9-15(19)10-16-17(3-6-20-18(12)16)22-7-4-14(5-8-22)11-21-13(2)23/h3,6,9-10,14H,4-5,7-8,11H2,1-2H3,(H,21,23)
• InChIKey: MYSJWKZMSAURSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(6-chloro-8-methylquinolin-4-yl)piperidin-4-yl]methyl}acetamide
• IUPAC Traditional name: N-{[1-(6-chloro-8-methylquinolin-4-yl)piperidin-4-yl]methyl}acetamide
• Synonyms: N-{[1-(6-chloro-8-methyl-4-quinolinyl)-4-piperidinyl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.283833
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6711092
• LogD (pH = 7.4): 2.66612
• Log P: 2.8470356
• Molar Refractivity: 93.8975 cm^3
• Polarizability: 36.911423 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: 2.83
• LOG S: -4.04
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3