1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide

• ChemBase ID: 318967
• Molecular Formular: C21H27N7O3
• Molecular Mass: 425.48418
• Monoisotopic Mass: 425.21753776
• SMILES: c1(nc2c(o1)cccc2)N1CCC(N2CC(C(=O)NCc3[nH]c(=O)[nH]n3)CCC2)CC1
• Canonical SMILES: O=c1[nH]nc([nH]1)CNC(=O)C1CCCN(C1)C1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C21H27N7O3/c29-19(22-12-18-24-20(30)26-25-18)14-4-3-9-28(13-14)15-7-10-27(11-8-15)21-23-16-5-1-2-6-17(16)31-21/h1-2,5-6,14-15H,3-4,7-13H2,(H,22,29)(H2,24,25,26,30)
• InChIKey: JYGFTUIGFWAOQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide
• Synonyms: 1'-(1,3-benzoxazol-2-yl)-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.362264
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.3709576
• LogD (pH = 7.4): -0.9291003
• Log P: -0.061787743
• Molar Refractivity: 113.6294 cm^3
• Polarizability: 44.39016 Å^3
• Polar Surface Area: 115.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.35
• LOG S: -3.91
• Polar Surface Area: 123.15 Å^2
• Rotatable Bonds: 5