4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]benzamide

• ChemBase ID: 558699
• Molecular Formular: C19H25N5O5
• Molecular Mass: 403.4323
• Monoisotopic Mass: 403.18556893
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)c1ccc(OC2CCN(C(=O)COC)CC2)cc1)C
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NC(c1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C19H25N5O5/c1-12(17-21-19(27)23-22-17)20-18(26)13-3-5-14(6-4-13)29-15-7-9-24(10-8-15)16(25)11-28-2/h3-6,12,15H,7-11H2,1-2H3,(H,20,26)(H2,21,22,23,27)
• InChIKey: SNTJMFVKNIKBHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]benzamide
• IUPAC Traditional name: 4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]benzamide
• Synonyms: 4-{[1-(methoxyacetyl)piperidin-4-yl]oxy}-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.382451
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.32082155
• LogD (pH = 7.4): -0.35992646
• Log P: -0.32029533
• Molar Refractivity: 103.7724 cm^3
• Polarizability: 39.577263 Å^3
• Polar Surface Area: 121.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.62
• LOG S: -2.92
• Polar Surface Area: 129.41 Å^2
• Rotatable Bonds: 7