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

• ChemBase ID: 324780
• Molecular Formular: C26H31N3O4
• Molecular Mass: 449.54204
• Monoisotopic Mass: 449.23145649
• SMILES: c1(c(cc(cc1)OC)OC1CCN(Cc2c3c(ncc2)cccc3)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(cc1OC1CCN(CC1)Cc1ccnc2c1cccc2)OC
• InChI: InChI=1S/C26H31N3O4/c1-31-16-13-28-26(30)23-8-7-21(32-2)17-25(23)33-20-10-14-29(15-11-20)18-19-9-12-27-24-6-4-3-5-22(19)24/h3-9,12,17,20H,10-11,13-16,18H2,1-2H3,(H,28,30)
• InChIKey: CJDSAJNUELFKCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.198496
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.3973509
• LogD (pH = 7.4): 1.3228506
• Log P: 2.594178
• Molar Refractivity: 127.988 cm^3
• Polarizability: 50.62701 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: -4.31
• Polar Surface Area: 72.92 Å^2
• Rotatable Bonds: 7