N-{1-[(cyclopropylcarbamoyl)methyl]piperidin-4-yl}-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase ID: 844171
• Molecular Formular: C18H28N4O3
• Molecular Mass: 348.43992
• Monoisotopic Mass: 348.21614078
• SMILES: c1(C(=O)NC2CCN(CC(=O)NC3CC3)CC2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NC1CCN(CC1)CC(=O)NC1CC1)C
• InChI: InChI=1S/C18H28N4O3/c1-12(2)9-15-10-16(25-21-15)18(24)20-14-5-7-22(8-6-14)11-17(23)19-13-3-4-13/h10,12-14H,3-9,11H2,1-2H3,(H,19,23)(H,20,24)
• InChIKey: QTLMBBPYPGYTJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(cyclopropylcarbamoyl)methyl]piperidin-4-yl}-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-{1-[(cyclopropylcarbamoyl)methyl]piperidin-4-yl}-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• Synonyms: N-{1-[2-(cyclopropylamino)-2-oxoethyl]-4-piperidinyl}-3-isobutyl-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.588734
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2544396
• LogD (pH = 7.4): 0.1287037
• Log P: 0.2826899
• Molar Refractivity: 95.1864 cm^3
• Polarizability: 36.17855 Å^3
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.26
• LOG S: -3.27
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 7