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

• ChemBase ID: 403506
• Molecular Formular: C25H29N5O2
• Molecular Mass: 431.53006
• Monoisotopic Mass: 431.23212519
• SMILES: C(=O)(NC(Cc1nccnc1)C)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: CC(NC(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)Cc1cnccn1
• InChI: InChI=1S/C25H29N5O2/c1-19(16-22-17-26-12-13-28-22)29-25(31)20-5-7-23(8-6-20)32-24-9-14-30(15-10-24)18-21-4-2-3-11-27-21/h2-8,11-13,17,19,24H,9-10,14-16,18H2,1H3,(H,29,31)
• InChIKey: RWYSVDYRUNCBFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.155387
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.13319106
• LogD (pH = 7.4): 1.3319485
• Log P: 1.5291575
• Molar Refractivity: 122.7757 cm^3
• Polarizability: 47.699913 Å^3
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.36
• LOG S: -4.33
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 8