N-(cyclopropylmethyl)-5-[(4-hydroxypiperidin-1-yl)methyl]-N-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 523530
• Molecular Formular: C17H27N3O3
• Molecular Mass: 321.41458
• Monoisotopic Mass: 321.20524174
• SMILES: c1(C(=O)N(CC2CC2)C(C)C)noc(c1)CN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)N(C(C)C)CC1CC1
• InChI: InChI=1S/C17H27N3O3/c1-12(2)20(10-13-3-4-13)17(22)16-9-15(23-18-16)11-19-7-5-14(21)6-8-19/h9,12-14,21H,3-8,10-11H2,1-2H3
• InChIKey: VWRCHXUNIUQFQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclopropylmethyl)-5-[(4-hydroxypiperidin-1-yl)methyl]-N-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-(cyclopropylmethyl)-5-[(4-hydroxypiperidin-1-yl)methyl]-N-isopropyl-1,2-oxazole-3-carboxamide
• Synonyms: N-(cyclopropylmethyl)-5-[(4-hydroxypiperidin-1-yl)methyl]-N-isopropylisoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.179251
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.62844616
• LogD (pH = 7.4): 0.64312756
• Log P: 0.75505173
• Molar Refractivity: 89.2537 cm^3
• Polarizability: 33.810257 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.23
• LOG S: -1.8
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 6