N-(pyridin-2-ylmethyl)-3-{[1-(pyridin-4-yl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 858728
• Molecular Formular: C23H24N4O2
• Molecular Mass: 388.46226
• Monoisotopic Mass: 388.18992603
• SMILES: N1(c2ccncc2)CCC(Oc2cc(C(=O)NCc3ncccc3)ccc2)CC1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)c1ccncc1)NCc1ccccn1
• InChI: InChI=1S/C23H24N4O2/c28-23(26-17-19-5-1-2-11-25-19)18-4-3-6-22(16-18)29-21-9-14-27(15-10-21)20-7-12-24-13-8-20/h1-8,11-13,16,21H,9-10,14-15,17H2,(H,26,28)
• InChIKey: YROKMRAKECCDEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-2-ylmethyl)-3-{[1-(pyridin-4-yl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-(pyridin-2-ylmethyl)-3-{[1-(pyridin-4-yl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-(pyridin-2-ylmethyl)-3-[(1-pyridin-4-ylpiperidin-4-yl)oxy]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.435024
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1774038
• LogD (pH = 7.4): 1.3377148
• Log P: 2.1784174
• Molar Refractivity: 112.2225 cm^3
• Polarizability: 42.679688 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.0
• LOG S: -2.44
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6