(2E)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-3-phenylprop-2-en-1-one

• ChemBase ID: 557560
• Molecular Formular: C16H21NO3
• Molecular Mass: 275.34284
• Monoisotopic Mass: 275.15214354
• SMILES: N1(C(=O)/C=C/c2ccccc2)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C16H21NO3/c1-2-16(20)10-11-17(12-14(16)18)15(19)9-8-13-6-4-3-5-7-13/h3-9,14,18,20H,2,10-12H2,1H3/b9-8+/t14-,16-/m1/s1
• InChIKey: ANGFSQYDYBLDGD-MOIGAOQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-3-phenylprop-2-en-1-one
• IUPAC Traditional name: (2E)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-3-phenylprop-2-en-1-one
• Synonyms: (3R*,4R*)-4-ethyl-1-[(2E)-3-phenylprop-2-enoyl]piperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.381555
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2073591
• LogD (pH = 7.4): 1.2073593
• Log P: 1.2073598
• Molar Refractivity: 78.6591 cm^3
• Polarizability: 30.292011 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.65
• LOG S: -2.62
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 3