4-methoxy-N-(2-methoxyethyl)-2-{[1-(quinolin-8-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 327836
• Molecular Formular: C26H31N3O4
• Molecular Mass: 449.54204
• Monoisotopic Mass: 449.23145649
• SMILES: c1(c(cc(cc1)OC)OC1CCN(Cc2c3ncccc3ccc2)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(cc1OC1CCN(CC1)Cc1cccc2c1nccc2)OC
• InChI: InChI=1S/C26H31N3O4/c1-31-16-13-28-26(30)23-9-8-22(32-2)17-24(23)33-21-10-14-29(15-11-21)18-20-6-3-5-19-7-4-12-27-25(19)20/h3-9,12,17,21H,10-11,13-16,18H2,1-2H3,(H,28,30)
• InChIKey: RTVXTTFAFPXBOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-N-(2-methoxyethyl)-2-{[1-(quinolin-8-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: 4-methoxy-N-(2-methoxyethyl)-2-{[1-(quinolin-8-ylmethyl)piperidin-4-yl]oxy}benzamide
• Synonyms: 4-methoxy-N-(2-methoxyethyl)-2-{[1-(8-quinolinylmethyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.198496
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.34972087
• LogD (pH = 7.4): 1.3848145
• Log P: 2.594178
• Molar Refractivity: 127.988 cm^3
• Polarizability: 50.627316 Å^3
• Polar Surface Area: 72.92 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.81
• LOG S: -4.44
• Polar Surface Area: 72.92 Å^2
• Rotatable Bonds: 7