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

• ChemBase ID: 691804
• Molecular Formular: C23H27N5O2
• Molecular Mass: 405.49278
• Monoisotopic Mass: 405.21647513
• SMILES: c1(noc(c1)CN1CCC(Cc2ccccc2)CC1)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1noc(c1)CN1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C23H27N5O2/c1-17-13-25-20(14-24-17)15-26-23(29)22-12-21(30-27-22)16-28-9-7-19(8-10-28)11-18-5-3-2-4-6-18/h2-6,12-14,19H,7-11,15-16H2,1H3,(H,26,29)
• InChIKey: OYIIQNCEDSGJBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.040629
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.18994112
• LogD (pH = 7.4): 1.4772638
• Log P: 1.877084
• Molar Refractivity: 115.278 cm^3
• Polarizability: 43.766045 Å^3
• Polar Surface Area: 84.15 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: 2.62
• LOG S: -4.92
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 7