4-methoxy-N-(2-methoxyethyl)-2-{[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 777618
• Molecular Formular: C19H25N5O5
• Molecular Mass: 403.4323
• Monoisotopic Mass: 403.18556893
• SMILES: c1(C(=O)N2CCC(Oc3c(C(=O)NCCOC)ccc(c3)OC)CC2)ncn[nH]1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)C(=O)c1ncn[nH]1)C(=O)NCCOC
• InChI: InChI=1S/C19H25N5O5/c1-27-10-7-20-18(25)15-4-3-14(28-2)11-16(15)29-13-5-8-24(9-6-13)19(26)17-21-12-22-23-17/h3-4,11-13H,5-10H2,1-2H3,(H,20,25)(H,21,22,23)
• InChIKey: DBNOCCAMVOCHCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-N-(2-methoxyethyl)-2-{[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: 4-methoxy-N-(2-methoxyethyl)-2-{[1-(2H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxy}benzamide
• Synonyms: 4-methoxy-N-(2-methoxyethyl)-2-{[1-(1H-1,2,4-triazol-5-ylcarbonyl)piperidin-4-yl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.1655064
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.29432493
• LogD (pH = 7.4): -1.3186245
• Log P: -0.21167172
• Molar Refractivity: 106.7345 cm^3
• Polarizability: 39.54734 Å^3
• Polar Surface Area: 118.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.78
• LOG S: -2.79
• Polar Surface Area: 118.67 Å^2
• Rotatable Bonds: 8