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

• ChemBase ID: 470876
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: c12c(non1)ccc(c2)CNC(=O)C1CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCc1ccc2c(c1)non2
• InChI: InChI=1S/C18H20N4O3/c23-18(19-10-13-5-6-16-17(9-13)21-25-20-16)14-3-1-7-22(11-14)12-15-4-2-8-24-15/h2,4-6,8-9,14H,1,3,7,10-12H2,(H,19,23)
• InChIKey: OYIXUQCKNYKVKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(2-furylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.899866
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2463528
• LogD (pH = 7.4): 0.48853716
• Log P: 1.6951365
• Molar Refractivity: 92.6278 cm^3
• Polarizability: 36.16711 Å^3
• Polar Surface Area: 84.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.5
• LOG S: -2.96
• Polar Surface Area: 84.4 Å^2
• Rotatable Bonds: 5