3-(3-hydroxy-1,2-oxazol-5-yl)-1-{2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}propan-1-one

• ChemBase ID: 575958
• Molecular Formular: C17H22N2O3S
• Molecular Mass: 334.43318
• Monoisotopic Mass: 334.13511357
• SMILES: N1(C(=O)CCc2cc(no2)O)C(CCc2sccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCc1cccs1)CCc1onc(c1)O
• InChI: InChI=1S/C17H22N2O3S/c20-16-12-14(22-18-16)7-9-17(21)19-10-2-1-4-13(19)6-8-15-5-3-11-23-15/h3,5,11-13H,1-2,4,6-10H2,(H,18,20)
• InChIKey: OPHWRWUQEGITLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-{2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-{2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}propan-1-one
• Synonyms: 5-(3-oxo-3-{2-[2-(2-thienyl)ethyl]-1-piperidinyl}propyl)-3-isoxazolol

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.969507
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2709475
• LogD (pH = 7.4): 2.0604258
• Log P: 3.3962212
• Molar Refractivity: 90.1748 cm^3
• Polarizability: 34.100876 Å^3
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.13
• LOG S: -4.31
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 6