2-{1-[3-(2-phenylethyl)-1,2-oxazole-5-carbonyl]piperidin-2-yl}pyridine

• ChemBase ID: 343943
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: c1(C(=O)N2C(c3ncccc3)CCCC2)onc(c1)CCc1ccccc1
• Canonical SMILES: O=C(N1CCCCC1c1ccccn1)c1onc(c1)CCc1ccccc1
• InChI: InChI=1S/C22H23N3O2/c26-22(25-15-7-5-11-20(25)19-10-4-6-14-23-19)21-16-18(24-27-21)13-12-17-8-2-1-3-9-17/h1-4,6,8-10,14,16,20H,5,7,11-13,15H2
• InChIKey: MDCXNUBDZPJKEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[3-(2-phenylethyl)-1,2-oxazole-5-carbonyl]piperidin-2-yl}pyridine
• IUPAC Traditional name: 2-{1-[3-(2-phenylethyl)-1,2-oxazole-5-carbonyl]piperidin-2-yl}pyridine
• Synonyms: 2-(1-{[3-(2-phenylethyl)-5-isoxazolyl]carbonyl}-2-piperidinyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6023955
• LogD (pH = 7.4): 3.6164756
• Log P: 3.6166584
• Molar Refractivity: 103.9845 cm^3
• Polarizability: 39.443905 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.19
• LOG S: -5.55
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 5