1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-2-(1H-indol-1-yl)ethan-1-one

• ChemBase ID: 756977
• Molecular Formular: C17H22N2O3
• Molecular Mass: 302.36818
• Monoisotopic Mass: 302.16304257
• SMILES: n1(ccc2c1cccc2)CC(=O)N1C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)Cn1ccc2c1cccc2
• InChI: InChI=1S/C17H22N2O3/c1-2-17(22)8-10-19(11-15(17)20)16(21)12-18-9-7-13-5-3-4-6-14(13)18/h3-7,9,15,20,22H,2,8,10-12H2,1H3/t15-,17-/m1/s1
• InChIKey: BQVIGNSDPMUDEQ-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-2-(1H-indol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-2-(indol-1-yl)ethanone
• Synonyms: (3R*,4R*)-4-ethyl-1-(1H-indol-1-ylacetyl)piperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.381862
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.84494066
• LogD (pH = 7.4): 0.84494025
• Log P: 0.84494066
• Molar Refractivity: 83.725 cm^3
• Polarizability: 33.818966 Å^3
• Polar Surface Area: 65.7 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: 1.81
• LOG S: -2.95
• Polar Surface Area: 65.7 Å^2
• Rotatable Bonds: 3