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

• ChemBase ID: 819805
• Molecular Formular: C15H20N4O3
• Molecular Mass: 304.3443
• Monoisotopic Mass: 304.15354052
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C15H20N4O3/c1-2-15(22)7-8-18(9-13(15)20)14(21)10-19-16-11-5-3-4-6-12(11)17-19/h3-6,13,20,22H,2,7-10H2,1H3/t13-,15-/m1/s1
• InChIKey: NLDHFUMMXKVBNB-UKRRQHHQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.381861
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.035839565
• LogD (pH = 7.4): 0.035839505
• Log P: 0.035839964
• Molar Refractivity: 91.28 cm^3
• Polarizability: 32.070858 Å^3
• Polar Surface Area: 91.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.33
• LOG S: -2.56
• Polar Surface Area: 91.48 Å^2
• Rotatable Bonds: 3