ethyl 2-(1-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}piperidin-2-yl)acetate

• ChemBase ID: 651649
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: n1c(cc(o1)CN1C(CC(=O)OCC)CCCC1)c1ncccc1
• Canonical SMILES: CCOC(=O)CC1CCCCN1Cc1onc(c1)c1ccccn1
• InChI: InChI=1S/C18H23N3O3/c1-2-23-18(22)11-14-7-4-6-10-21(14)13-15-12-17(20-24-15)16-8-3-5-9-19-16/h3,5,8-9,12,14H,2,4,6-7,10-11,13H2,1H3
• InChIKey: AYPAOCOXZGFHFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(1-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}piperidin-2-yl)acetate
• IUPAC Traditional name: ethyl 2-(1-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}piperidin-2-yl)acetate
• Synonyms: ethyl (1-{[3-(2-pyridinyl)-5-isoxazolyl]methyl}-2-piperidinyl)acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.04435134
• LogD (pH = 7.4): 1.7282956
• Log P: 2.528274
• Molar Refractivity: 90.2694 cm^3
• Polarizability: 36.34872 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.31
• LOG S: -1.71
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 7