N-(2-{[3-(5-chloro-2-methoxybenzoyl)piperidin-1-yl]methyl}quinolin-6-yl)acetamide

• ChemBase ID: 771640
• Molecular Formular: C25H26ClN3O3
• Molecular Mass: 451.94524
• Monoisotopic Mass: 451.16626939
• SMILES: c1(C(=O)C2CN(Cc3nc4c(cc(NC(=O)C)cc4)cc3)CCC2)c(ccc(c1)Cl)OC
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)Cc1ccc2c(n1)ccc(c2)NC(=O)C)Cl
• InChI: InChI=1S/C25H26ClN3O3/c1-16(30)27-20-8-9-23-17(12-20)5-7-21(28-23)15-29-11-3-4-18(14-29)25(31)22-13-19(26)6-10-24(22)32-2/h5-10,12-13,18H,3-4,11,14-15H2,1-2H3,(H,27,30)
• InChIKey: LYAZMPSHOXKQOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[3-(5-chloro-2-methoxybenzoyl)piperidin-1-yl]methyl}quinolin-6-yl)acetamide
• IUPAC Traditional name: N-(2-{[3-(5-chloro-2-methoxybenzoyl)piperidin-1-yl]methyl}quinolin-6-yl)acetamide
• Synonyms: N-(2-{[3-(5-chloro-2-methoxybenzoyl)-1-piperidinyl]methyl}-6-quinolinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.300654
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3598723
• LogD (pH = 7.4): 3.6892908
• Log P: 3.82111
• Molar Refractivity: 126.1758 cm^3
• Polarizability: 49.528286 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.63
• LOG S: -5.12
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5