N-{[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]methyl}-1H-pyrrole-2-carboxamide

• ChemBase ID: 351325
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: c12c(CN3CC(CNC(=O)c4[nH]ccc4)CCC3)cccc1non2
• Canonical SMILES: O=C(c1ccc[nH]1)NCC1CCCN(C1)Cc1cccc2c1non2
• InChI: InChI=1S/C18H21N5O2/c24-18(16-7-2-8-19-16)20-10-13-4-3-9-23(11-13)12-14-5-1-6-15-17(14)22-25-21-15/h1-2,5-8,13,19H,3-4,9-12H2,(H,20,24)
• InChIKey: GSDHUTCOYGCZJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]methyl}-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: N-{[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]methyl}-1H-pyrrole-2-carboxamide
• Synonyms: N-{[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]methyl}-1H-pyrrole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.797921
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.375449
• LogD (pH = 7.4): 0.32947356
• Log P: 1.6509068
• Molar Refractivity: 95.5291 cm^3
• Polarizability: 36.796017 Å^3
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.03
• LOG S: -3.4
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 5