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

• ChemBase ID: 724637
• Molecular Formular: C14H21NO3
• Molecular Mass: 251.32144
• Monoisotopic Mass: 251.15214354
• SMILES: N1(C(=O)CCc2occc2)C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: O=C(N1CC[C@]([C@@H](C1)C)(C)O)CCc1ccco1
• InChI: InChI=1S/C14H21NO3/c1-11-10-15(8-7-14(11,2)17)13(16)6-5-12-4-3-9-18-12/h3-4,9,11,17H,5-8,10H2,1-2H3/t11-,14+/m1/s1
• InChIKey: SXIIKLCWUJEFOT-RISCZKNCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.716387
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6782711
• LogD (pH = 7.4): 0.6782713
• Log P: 0.6782713
• Molar Refractivity: 68.906 cm^3
• Polarizability: 26.720879 Å^3
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.63
• LOG S: -2.43
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 3