3-(2-methylpropyl)-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-1,2-oxazole-5-carboxamide

• ChemBase ID: 351177
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCC(N1CCCCC1)c1cnccc1
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCC(c1cccnc1)N1CCCCC1)C
• InChI: InChI=1S/C20H28N4O2/c1-15(2)11-17-12-19(26-23-17)20(25)22-14-18(16-7-6-8-21-13-16)24-9-4-3-5-10-24/h6-8,12-13,15,18H,3-5,9-11,14H2,1-2H3,(H,22,25)
• InChIKey: OLIQBUZLERIGPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylpropyl)-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: 3-(2-methylpropyl)-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-1,2-oxazole-5-carboxamide
• Synonyms: 3-isobutyl-N-(2-piperidin-1-yl-2-pyridin-3-ylethyl)isoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.4423895
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.59840214
• LogD (pH = 7.4): 2.1061487
• Log P: 2.3311808
• Molar Refractivity: 102.0076 cm^3
• Polarizability: 38.822624 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.11
• LOG S: -1.45
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 7