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

• ChemBase ID: 325720
• Molecular Formular: C28H27N3O2
• Molecular Mass: 437.53288
• Monoisotopic Mass: 437.21032712
• SMILES: C(=O)(c1c2c(ccc1)cccc2)C1CN(Cc2nc3c(c(NC(=O)C)ccc3)cc2)CCC1
• Canonical SMILES: CC(=O)Nc1cccc2c1ccc(n2)CN1CCCC(C1)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C28H27N3O2/c1-19(32)29-26-12-5-13-27-25(26)15-14-22(30-27)18-31-16-6-9-21(17-31)28(33)24-11-4-8-20-7-2-3-10-23(20)24/h2-5,7-8,10-15,21H,6,9,16-18H2,1H3,(H,29,32)
• InChIKey: GLEBXLIPGUDYLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.531173
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3683197
• LogD (pH = 7.4): 4.0075355
• Log P: 4.3642135
• Molar Refractivity: 131.358 cm^3
• Polarizability: 52.772655 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: 4.83
• LOG S: -5.25
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5