5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[2-(3-phenylpiperidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 756825
• Molecular Formular: C24H28N4O3
• Molecular Mass: 420.50412
• Monoisotopic Mass: 420.21614078
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)NCCN1CC(c2ccccc2)CCC1
• Canonical SMILES: Cc1ccc(cn1)OCc1onc(c1)C(=O)NCCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C24H28N4O3/c1-18-9-10-21(15-26-18)30-17-22-14-23(27-31-22)24(29)25-11-13-28-12-5-8-20(16-28)19-6-3-2-4-7-19/h2-4,6-7,9-10,14-15,20H,5,8,11-13,16-17H2,1H3,(H,25,29)
• InChIKey: CKZVSHYEGODUDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[2-(3-phenylpiperidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[2-(3-phenylpiperidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-{[(6-methyl-3-pyridinyl)oxy]methyl}-N-[2-(3-phenyl-1-piperidinyl)ethyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.165232
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.10371097
• LogD (pH = 7.4): 1.8650193
• Log P: 2.566246
• Molar Refractivity: 119.2187 cm^3
• Polarizability: 45.337997 Å^3
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.0
• LOG S: -5.51
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 8