4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-[(5-methylpyrazin-2-yl)methyl]benzamide

• ChemBase ID: 437107
• Molecular Formular: C21H26N4O4
• Molecular Mass: 398.45554
• Monoisotopic Mass: 398.19540533
• SMILES: N1(C(=O)COC)CCC(CC1)Oc1ccc(C(=O)NCc2ncc(nc2)C)cc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C21H26N4O4/c1-15-11-23-17(12-22-15)13-24-21(27)16-3-5-18(6-4-16)29-19-7-9-25(10-8-19)20(26)14-28-2/h3-6,11-12,19H,7-10,13-14H2,1-2H3,(H,24,27)
• InChIKey: WQPGIUFZOXAEGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-[(5-methylpyrazin-2-yl)methyl]benzamide
• IUPAC Traditional name: 4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-[(5-methylpyrazin-2-yl)methyl]benzamide
• Synonyms: 4-{[1-(methoxyacetyl)-4-piperidinyl]oxy}-N-[(5-methyl-2-pyrazinyl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -0.5285751
• LogD (pH = 7.4): -0.52856004
• Log P: -0.52855986
• Molar Refractivity: 107.0401 cm^3
• Polarizability: 41.184883 Å^3
• Polar Surface Area: 93.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.854412
• H Acceptors: 6
• H Donor: 1

供应商提供(Chembridge)

• Log P: 0.06
• LOG S: -3.62
• Polar Surface Area: 93.65 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 1