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

• ChemBase ID: 855250
• Molecular Formular: C26H31N3O4
• Molecular Mass: 449.54204
• Monoisotopic Mass: 449.23145649
• SMILES: c1(c(cc(cc1)OC)OC1CCN(Cc2nc3c(cc2)cccc3)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(cc1OC1CCN(CC1)Cc1ccc2c(n1)cccc2)OC
• InChI: InChI=1S/C26H31N3O4/c1-31-16-13-27-26(30)23-10-9-22(32-2)17-25(23)33-21-11-14-29(15-12-21)18-20-8-7-19-5-3-4-6-24(19)28-20/h3-10,17,21H,11-16,18H2,1-2H3,(H,27,30)
• InChIKey: PPUKLLKMYBHPST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.198495
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.78459203
• LogD (pH = 7.4): 2.3766248
• Log P: 2.67565
• Molar Refractivity: 127.4658 cm^3
• Polarizability: 50.627407 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: -4.54
• Polar Surface Area: 72.92 Å^2
• Rotatable Bonds: 7