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

• ChemBase ID: 696673
• Molecular Formular: C26H30N4O2
• Molecular Mass: 430.542
• Monoisotopic Mass: 430.23687622
• SMILES: C(=O)(c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1)NCCc1ncccc1C
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)NCCc1ncccc1C
• InChI: InChI=1S/C26H30N4O2/c1-20-5-4-15-28-25(20)11-16-29-26(31)21-7-9-23(10-8-21)32-24-12-17-30(18-13-24)19-22-6-2-3-14-27-22/h2-10,14-15,24H,11-13,16-19H2,1H3,(H,29,31)
• InChIKey: VVTRYGYMHVWCID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.058989
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.05006
• LogD (pH = 7.4): 2.644482
• Log P: 2.8436763
• Molar Refractivity: 125.555 cm^3
• Polarizability: 48.522697 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: 2.46
• LOG S: -5.51
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 8