5-[(4-benzylpiperidin-1-yl)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 726178
• Molecular Formular: C22H27N5O2
• Molecular Mass: 393.48208
• Monoisotopic Mass: 393.21647513
• SMILES: c1(noc(c1)CN1CCC(Cc2ccccc2)CC1)C(=O)NCc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CNC(=O)c1noc(c1)CN1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C22H27N5O2/c1-26-15-19(14-24-26)13-23-22(28)21-12-20(29-25-21)16-27-9-7-18(8-10-27)11-17-5-3-2-4-6-17/h2-6,12,14-15,18H,7-11,13,16H2,1H3,(H,23,28)
• InChIKey: IBJKHCHCEQSIQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-benzylpiperidin-1-yl)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-[(4-benzylpiperidin-1-yl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(4-benzyl-1-piperidinyl)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.100201
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.46033424
• LogD (pH = 7.4): 2.1276133
• Log P: 2.5274467
• Molar Refractivity: 124.4259 cm^3
• Polarizability: 42.36377 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.69
• LOG S: -4.9
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 7