1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-5-phenylpentane-1,5-dione

• ChemBase ID: 464235
• Molecular Formular: C18H25NO4
• Molecular Mass: 319.3954
• Monoisotopic Mass: 319.17835829
• SMILES: N1(C(=O)CCCC(=O)c2ccccc2)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)CCCC(=O)c1ccccc1
• InChI: InChI=1S/C18H25NO4/c1-2-18(23)11-12-19(13-16(18)21)17(22)10-6-9-15(20)14-7-4-3-5-8-14/h3-5,7-8,16,21,23H,2,6,9-13H2,1H3/t16-,18-/m1/s1
• InChIKey: IRABANFSZAEFCF-SJLPKXTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-5-phenylpentane-1,5-dione
• IUPAC Traditional name: 1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-5-phenylpentane-1,5-dione
• Synonyms: 5-[(3R*,4R*)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-5-oxo-1-phenylpentan-1-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.381132
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.87159806
• LogD (pH = 7.4): 0.87159777
• Log P: 0.87159824
• Molar Refractivity: 87.5543 cm^3
• Polarizability: 34.209045 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.49
• LOG S: -2.8
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 6