N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(2-methoxyacetyl)-N-methylpiperidine-4-carboxamide

• ChemBase ID: 746050
• Molecular Formular: C17H22N4O4
• Molecular Mass: 346.38098
• Monoisotopic Mass: 346.1641052
• SMILES: c12c(non1)ccc(c2)CN(C(=O)C1CCN(C(=O)COC)CC1)C
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)N(Cc1ccc2c(c1)non2)C
• InChI: InChI=1S/C17H22N4O4/c1-20(10-12-3-4-14-15(9-12)19-25-18-14)17(23)13-5-7-21(8-6-13)16(22)11-24-2/h3-4,9,13H,5-8,10-11H2,1-2H3
• InChIKey: ZKNRZILBSYFBMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(2-methoxyacetyl)-N-methylpiperidine-4-carboxamide
• IUPAC Traditional name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(2-methoxyacetyl)-N-methylpiperidine-4-carboxamide
• Synonyms: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(methoxyacetyl)-N-methylpiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.836779
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.030958049
• LogD (pH = 7.4): 0.030958226
• Log P: 0.030958228
• Molar Refractivity: 91.3996 cm^3
• Polarizability: 35.641598 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.34
• LOG S: -3.33
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 5