3-(3-chloro-1,2-oxazol-5-yl)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]propan-1-one

• ChemBase ID: 785194
• Molecular Formular: C13H19ClN2O3
• Molecular Mass: 286.75456
• Monoisotopic Mass: 286.10842016
• SMILES: N1(C(=O)CCc2cc(no2)Cl)C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: O=C(N1CC[C@]([C@@H](C1)C)(C)O)CCc1onc(c1)Cl
• InChI: InChI=1S/C13H19ClN2O3/c1-9-8-16(6-5-13(9,2)18)12(17)4-3-10-7-11(14)15-19-10/h7,9,18H,3-6,8H2,1-2H3/t9-,13+/m1/s1
• InChIKey: GBYNTGJGOWKVLP-RNCFNFMXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chloro-1,2-oxazol-5-yl)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(3-chloro-1,2-oxazol-5-yl)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]propan-1-one
• Synonyms: (3R*,4S*)-1-[3-(3-chloro-5-isoxazolyl)propanoyl]-3,4-dimethyl-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.716387
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7267928
• LogD (pH = 7.4): 0.726793
• Log P: 0.72679305
• Molar Refractivity: 73.7007 cm^3
• Polarizability: 27.880938 Å^3
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.92
• LOG S: -2.08
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 3