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

• ChemBase ID: 597455
• Molecular Formular: C25H28N4O2
• Molecular Mass: 416.51542
• Monoisotopic Mass: 416.22122616
• SMILES: C(=O)(c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1)NCCc1ccncc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)NCCc1ccncc1
• InChI: InChI=1S/C25H28N4O2/c30-25(28-16-10-20-8-14-26-15-9-20)21-4-6-23(7-5-21)31-24-11-17-29(18-12-24)19-22-3-1-2-13-27-22/h1-9,13-15,24H,10-12,16-19H2,(H,28,30)
• InChIKey: RPINGZKRIVQYOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}-N-[2-(pyridin-4-yl)ethyl]benzamide
• IUPAC Traditional name: 4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}-N-[2-(pyridin-4-yl)ethyl]benzamide
• Synonyms: N-[2-(4-pyridinyl)ethyl]-4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.059775
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.52169347
• LogD (pH = 7.4): 2.101449
• Log P: 2.3004315
• Molar Refractivity: 121.0916 cm^3
• Polarizability: 46.75607 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.01
• LOG S: -4.92
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 8