N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(carbamoylmethyl)piperidine-4-carboxamide

• ChemBase ID: 377396
• Molecular Formular: C15H19N5O3
• Molecular Mass: 317.34306
• Monoisotopic Mass: 317.14878949
• SMILES: c12c(non1)ccc(c2)CNC(=O)C1CCN(CC(=O)N)CC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)NCc1ccc2c(c1)non2
• InChI: InChI=1S/C15H19N5O3/c16-14(21)9-20-5-3-11(4-6-20)15(22)17-8-10-1-2-12-13(7-10)19-23-18-12/h1-2,7,11H,3-6,8-9H2,(H2,16,21)(H,17,22)
• InChIKey: MWOKNPXCFUMCJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(carbamoylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(carbamoylmethyl)piperidine-4-carboxamide
• Synonyms: 1-(2-amino-2-oxoethyl)-N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.151378
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4103558
• LogD (pH = 7.4): -0.8459344
• Log P: -0.57444996
• Molar Refractivity: 83.6851 cm^3
• Polarizability: 32.782135 Å^3
• Polar Surface Area: 114.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.5
• LOG S: -2.4
• Polar Surface Area: 114.35 Å^2
• Rotatable Bonds: 5