N-[1-(2-methanesulfonylethyl)piperidin-4-yl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase ID: 672128
• Molecular Formular: C16H27N3O4S
• Molecular Mass: 357.46828
• Monoisotopic Mass: 357.17222736
• SMILES: c1(C(=O)NC2CCN(CCS(=O)(=O)C)CC2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NC1CCN(CC1)CCS(=O)(=O)C)C
• InChI: InChI=1S/C16H27N3O4S/c1-12(2)10-14-11-15(23-18-14)16(20)17-13-4-6-19(7-5-13)8-9-24(3,21)22/h11-13H,4-10H2,1-3H3,(H,17,20)
• InChIKey: RGTNZGAMPYSNSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.589015
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3752084
• LogD (pH = 7.4): -0.44214103
• Log P: -0.39789885
• Molar Refractivity: 93.2391 cm^3
• Polarizability: 36.219593 Å^3
• Polar Surface Area: 92.51 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: -0.36
• LOG S: -2.81
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 7