3-{1-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 782683
• Molecular Formular: C18H19ClN2O4
• Molecular Mass: 362.80746
• Monoisotopic Mass: 362.10333478
• SMILES: N1(C(=O)CCc2cc(no2)Cl)CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1cccc(c1)C(=O)O)CCc1onc(c1)Cl
• InChI: InChI=1S/C18H19ClN2O4/c19-16-10-15(25-20-16)6-7-17(22)21-8-2-5-14(11-21)12-3-1-4-13(9-12)18(23)24/h1,3-4,9-10,14H,2,5-8,11H2,(H,23,24)
• InChIKey: ZNXUWKKCJBWNFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 3-{1-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]piperidin-3-yl}benzoic acid
• Synonyms: 3-{1-[3-(3-chloroisoxazol-5-yl)propanoyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.040965
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1853617
• LogD (pH = 7.4): -0.47954705
• Log P: 2.655559
• Molar Refractivity: 94.8866 cm^3
• Polarizability: 35.484455 Å^3
• Polar Surface Area: 83.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.64
• LOG S: -4.1
• Polar Surface Area: 83.64 Å^2
• Rotatable Bonds: 5