N-({1-[(2-methoxyquinolin-3-yl)methyl]piperidin-3-yl}methyl)acetamide

• ChemBase ID: 638282
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: c1(c(nc2c(c1)cccc2)OC)CN1CC(CNC(=O)C)CCC1
• Canonical SMILES: COc1nc2ccccc2cc1CN1CCCC(C1)CNC(=O)C
• InChI: InChI=1S/C19H25N3O2/c1-14(23)20-11-15-6-5-9-22(12-15)13-17-10-16-7-3-4-8-18(16)21-19(17)24-2/h3-4,7-8,10,15H,5-6,9,11-13H2,1-2H3,(H,20,23)
• InChIKey: ZSMBYRGLIAMKSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-methoxyquinolin-3-yl)methyl]piperidin-3-yl}methyl)acetamide
• IUPAC Traditional name: N-({1-[(2-methoxyquinolin-3-yl)methyl]piperidin-3-yl}methyl)acetamide
• Synonyms: N-({1-[(2-methoxyquinolin-3-yl)methyl]piperidin-3-yl}methyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.71404
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5856497
• LogD (pH = 7.4): 1.1884457
• Log P: 2.0412655
• Molar Refractivity: 94.8435 cm^3
• Polarizability: 38.054108 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.09
• LOG S: -3.38
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5