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

• ChemBase ID: 861165
• Molecular Formular: C23H27N5O2
• Molecular Mass: 405.49278
• Monoisotopic Mass: 405.21647513
• SMILES: c1(noc(c1)CN1CCC(Cc2ccccc2)CC1)C(=O)NCCc1nccnc1
• Canonical SMILES: O=C(c1noc(c1)CN1CCC(CC1)Cc1ccccc1)NCCc1cnccn1
• InChI: InChI=1S/C23H27N5O2/c29-23(26-9-6-20-16-24-10-11-25-20)22-15-21(30-27-22)17-28-12-7-19(8-13-28)14-18-4-2-1-3-5-18/h1-5,10-11,15-16,19H,6-9,12-14,17H2,(H,26,29)
• InChIKey: ROAOTPXVVVAOLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-benzylpiperidin-1-yl)methyl]-N-[2-(pyrazin-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-[(4-benzylpiperidin-1-yl)methyl]-N-[2-(pyrazin-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(4-benzylpiperidin-1-yl)methyl]-N-(2-pyrazin-2-ylethyl)isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.212319
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.084403634
• LogD (pH = 7.4): 1.5828369
• Log P: 1.9827266
• Molar Refractivity: 115.3859 cm^3
• Polarizability: 43.84295 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.76
• LOG S: -2.81
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 8