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

• ChemBase ID: 458876
• Molecular Formular: C14H18N4O2
• Molecular Mass: 274.31832
• Monoisotopic Mass: 274.14297584
• SMILES: c12c(CN3C(C(=O)NC)CCCC3)cccc1non2
• Canonical SMILES: CNC(=O)C1CCCCN1Cc1cccc2c1non2
• InChI: InChI=1S/C14H18N4O2/c1-15-14(19)12-7-2-3-8-18(12)9-10-5-4-6-11-13(10)17-20-16-11/h4-6,12H,2-3,7-9H2,1H3,(H,15,19)
• InChIKey: QTSDYTXMCZYDFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -0.8339556
• LogD (pH = 7.4): 0.8289991
• Log P: 1.2217045
• Molar Refractivity: 75.3683 cm^3
• Polarizability: 29.706549 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.376941
• H Acceptors: 4
• H Donor: 1

供应商提供(Chembridge)

• Log P: 0.62
• LOG S: -1.73
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1