3-(3-chloro-1,2-oxazol-5-yl)-1-[2-(pyridin-2-yl)piperidin-1-yl]propan-1-one

• ChemBase ID: 630352
• Molecular Formular: C16H18ClN3O2
• Molecular Mass: 319.78602
• Monoisotopic Mass: 319.10875451
• SMILES: N1(C(=O)CCc2cc(no2)Cl)C(c2ncccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1ccccn1)CCc1onc(c1)Cl
• InChI: InChI=1S/C16H18ClN3O2/c17-15-11-12(22-19-15)7-8-16(21)20-10-4-2-6-14(20)13-5-1-3-9-18-13/h1,3,5,9,11,14H,2,4,6-8,10H2
• InChIKey: RHZZDWRLYGZMME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chloro-1,2-oxazol-5-yl)-1-[2-(pyridin-2-yl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(3-chloro-1,2-oxazol-5-yl)-1-[2-(pyridin-2-yl)piperidin-1-yl]propan-1-one
• Synonyms: 2-{1-[3-(3-chloro-5-isoxazolyl)propanoyl]-2-piperidinyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2851546
• LogD (pH = 7.4): 2.2992454
• Log P: 2.2994282
• Molar Refractivity: 84.7426 cm^3
• Polarizability: 32.21308 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.49
• LOG S: -1.5
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 4