N-(2-{[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]methyl}quinolin-5-yl)acetamide

• ChemBase ID: 598492
• Molecular Formular: C23H25N3O2S
• Molecular Mass: 407.5285
• Monoisotopic Mass: 407.16674806
• SMILES: c1(C(=O)C2CN(Cc3nc4c(c(NC(=O)C)ccc4)cc3)CCC2)c(ccs1)C
• Canonical SMILES: CC(=O)Nc1cccc2c1ccc(n2)CN1CCCC(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C23H25N3O2S/c1-15-10-12-29-23(15)22(28)17-5-4-11-26(13-17)14-18-8-9-19-20(24-16(2)27)6-3-7-21(19)25-18/h3,6-10,12,17H,4-5,11,13-14H2,1-2H3,(H,24,27)
• InChIKey: HZGZPQZDPXYNNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]methyl}quinolin-5-yl)acetamide
• IUPAC Traditional name: N-(2-{[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]methyl}quinolin-5-yl)acetamide
• Synonyms: N-[2-({3-[(3-methyl-2-thienyl)carbonyl]-1-piperidinyl}methyl)-5-quinolinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.528056
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3309174
• LogD (pH = 7.4): 3.6667733
• Log P: 3.8010395
• Molar Refractivity: 116.8389 cm^3
• Polarizability: 45.58175 Å^3
• Polar Surface Area: 62.3 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: 3.94
• LOG S: -4.58
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5