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

• ChemBase ID: 600202
• Molecular Formular: C22H23N5O2
• Molecular Mass: 389.45032
• Monoisotopic Mass: 389.185175
• SMILES: N1(c2nccnc2)CCC(Oc2cc(C(=O)NCc3ncccc3)ccc2)CC1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)c1nccnc1)NCc1ccccn1
• InChI: InChI=1S/C22H23N5O2/c28-22(26-15-18-5-1-2-9-24-18)17-4-3-6-20(14-17)29-19-7-12-27(13-8-19)21-16-23-10-11-25-21/h1-6,9-11,14,16,19H,7-8,12-13,15H2,(H,26,28)
• InChIKey: FSGGHYZJWNTQHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.435024
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5371196
• LogD (pH = 7.4): 1.5549698
• Log P: 1.5552025
• Molar Refractivity: 110.3791 cm^3
• Polarizability: 41.79346 Å^3
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.49
• LOG S: -2.01
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 6