N-({1-[(7-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperidin-3-yl}methyl)acetamide

• ChemBase ID: 541969
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN1CC(CNC(=O)C)CCC1
• Canonical SMILES: CC(=O)NCC1CCCN(C1)Cc1cc2ccc(cc2[nH]c1=O)C
• InChI: InChI=1S/C19H25N3O2/c1-13-5-6-16-9-17(19(24)21-18(16)8-13)12-22-7-3-4-15(11-22)10-20-14(2)23/h5-6,8-9,15H,3-4,7,10-12H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: OPQIUZZJCJLXCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(7-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperidin-3-yl}methyl)acetamide
• IUPAC Traditional name: N-({1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]piperidin-3-yl}methyl)acetamide
• Synonyms: N-({1-[(7-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperidin-3-yl}methyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.556476
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4790992
• LogD (pH = 7.4): 0.25465676
• Log P: 1.4662715
• Molar Refractivity: 97.7238 cm^3
• Polarizability: 36.49396 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.65
• LOG S: -3.0
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 4