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

• ChemBase ID: 428330
• Molecular Formular: C25H28N4O2
• Molecular Mass: 416.51542
• Monoisotopic Mass: 416.22122616
• SMILES: C(=O)(c1cc(OC2CCN(Cc3ccncc3)CC2)ccc1)NCCc1ncccc1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)Cc1ccncc1)NCCc1ccccn1
• InChI: InChI=1S/C25H28N4O2/c30-25(28-15-9-22-5-1-2-12-27-22)21-4-3-6-24(18-21)31-23-10-16-29(17-11-23)19-20-7-13-26-14-8-20/h1-8,12-14,18,23H,9-11,15-17,19H2,(H,28,30)
• InChIKey: TVPAISCNXXTVQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.5964575
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.252419
• LogD (pH = 7.4): 1.555306
• Log P: 2.248783
• Molar Refractivity: 121.036 cm^3
• Polarizability: 46.756252 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