3-methoxy-N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-4-[(1-methylpiperidin-4-yl)oxy]benzamide

• ChemBase ID: 450693
• Molecular Formular: C19H27N5O3
• Molecular Mass: 373.44938
• Monoisotopic Mass: 373.21138975
• SMILES: n1nc([nH]c1CCNC(=O)c1cc(c(OC2CCN(CC2)C)cc1)OC)C
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C)C(=O)NCCc1nnc([nH]1)C
• InChI: InChI=1S/C19H27N5O3/c1-13-21-18(23-22-13)6-9-20-19(25)14-4-5-16(17(12-14)26-3)27-15-7-10-24(2)11-8-15/h4-5,12,15H,6-11H2,1-3H3,(H,20,25)(H,21,22,23)
• InChIKey: KJFKVWKLGBTGHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• IUPAC Traditional name: 3-methoxy-N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• Synonyms: 3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]-N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.860079
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.9937763
• LogD (pH = 7.4): -1.2544935
• Log P: -0.16217887
• Molar Refractivity: 104.6613 cm^3
• Polarizability: 39.204445 Å^3
• Polar Surface Area: 92.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.56
• LOG S: -2.4
• Polar Surface Area: 92.37 Å^2
• Rotatable Bonds: 7