3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]-N-{2-[(pyridin-3-yl)amino]ethyl}benzamide

• ChemBase ID: 733999
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: C(=O)(c1cc(c(OC2CCN(CC2)C)cc1)OC)NCCNc1cnccc1
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C)C(=O)NCCNc1cccnc1
• InChI: InChI=1S/C21H28N4O3/c1-25-12-7-18(8-13-25)28-19-6-5-16(14-20(19)27-2)21(26)24-11-10-23-17-4-3-9-22-15-17/h3-6,9,14-15,18,23H,7-8,10-13H2,1-2H3,(H,24,26)
• InChIKey: WPVYWTRGLOMURD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]-N-{2-[(pyridin-3-yl)amino]ethyl}benzamide
• IUPAC Traditional name: 3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]-N-[2-(pyridin-3-ylamino)ethyl]benzamide
• Synonyms: 3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]-N-[2-(pyridin-3-ylamino)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.687325
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.2909346
• LogD (pH = 7.4): -0.26033145
• Log P: 0.81585234
• Molar Refractivity: 110.5365 cm^3
• Polarizability: 41.72459 Å^3
• Polar Surface Area: 75.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.36
• LOG S: -2.31
• Polar Surface Area: 75.72 Å^2
• Rotatable Bonds: 8