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

• ChemBase ID: 729050
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: c1(C(=O)N2C(CCc3ncccc3)CCCC2)noc(c1)C(C)C
• Canonical SMILES: CC(c1onc(c1)C(=O)N1CCCCC1CCc1ccccn1)C
• InChI: InChI=1S/C19H25N3O2/c1-14(2)18-13-17(21-24-18)19(23)22-12-6-4-8-16(22)10-9-15-7-3-5-11-20-15/h3,5,7,11,13-14,16H,4,6,8-10,12H2,1-2H3
• InChIKey: YRJBIPBRZKIBHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.085421
• LogD (pH = 7.4): 3.1321383
• Log P: 3.1327703
• Molar Refractivity: 93.3452 cm^3
• Polarizability: 35.46014 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: 1.66
• LOG S: -1.71
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 5