5-propyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 625268
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(noc(c1)CCC)C(=O)NC1CCN(Cc2ncccc2)CC1
• Canonical SMILES: CCCc1onc(c1)C(=O)NC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C18H24N4O2/c1-2-5-16-12-17(21-24-16)18(23)20-14-7-10-22(11-8-14)13-15-6-3-4-9-19-15/h3-4,6,9,12,14H,2,5,7-8,10-11,13H2,1H3,(H,20,23)
• InChIKey: ZZPNUZMSAWREFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-propyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-propyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-propyl-N-[1-(2-pyridinylmethyl)-4-piperidinyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.531462
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.01368793
• LogD (pH = 7.4): 1.4163667
• Log P: 1.579689
• Molar Refractivity: 92.7624 cm^3
• Polarizability: 35.149002 Å^3
• Polar Surface Area: 71.26 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: 0.3
• LOG S: -1.86
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6