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

• ChemBase ID: 861750
• Molecular Formular: C24H27N5O2
• Molecular Mass: 417.50348
• Monoisotopic Mass: 417.21647513
• SMILES: C(=O)(c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1)NCCc1nccnc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)NCCc1cnccn1
• InChI: InChI=1S/C24H27N5O2/c30-24(28-12-8-20-17-25-13-14-27-20)19-4-6-22(7-5-19)31-23-9-15-29(16-10-23)18-21-3-1-2-11-26-21/h1-7,11,13-14,17,23H,8-10,12,15-16,18H2,(H,28,30)
• InChIKey: QNKXXZUQOWQDLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.058978
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5498636
• LogD (pH = 7.4): 0.9153366
• Log P: 1.1125826
• Molar Refractivity: 118.3569 cm^3
• Polarizability: 45.858147 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: 1.05
• LOG S: -4.45
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 8