N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3-(propan-2-yl)-1,2-oxazole-5-carboxamide

• ChemBase ID: 519964
• Molecular Formular: C15H25N3O3
• Molecular Mass: 295.3773
• Monoisotopic Mass: 295.18959168
• SMILES: c1(cc(no1)C(C)C)C(=O)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1onc(c1)C(C)C
• InChI: InChI=1S/C15H25N3O3/c1-11(2)13-9-14(21-17-13)15(20)16-6-8-18-7-4-3-5-12(18)10-19/h9,11-12,19H,3-8,10H2,1-2H3,(H,16,20)
• InChIKey: KLWFZXOBCINWLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3-(propan-2-yl)-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3-isopropyl-1,2-oxazole-5-carboxamide
• Synonyms: N-{2-[2-(hydroxymethyl)-1-piperidinyl]ethyl}-3-isopropyl-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.4406395
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1575224
• LogD (pH = 7.4): 0.5226235
• Log P: 0.9456767
• Molar Refractivity: 81.2691 cm^3
• Polarizability: 30.785631 Å^3
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.42
• LOG S: -1.71
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 6