2-{3-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidine-1-carbonyl]-5-methyl-1H-pyrazol-1-yl}-N-methylacetamide

• ChemBase ID: 609571
• Molecular Formular: C15H24N4O4
• Molecular Mass: 324.37546
• Monoisotopic Mass: 324.17975527
• SMILES: c1(nn(c(c1)C)CC(=O)NC)C(=O)N1C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CNC(=O)Cn1nc(cc1C)C(=O)N1CC[C@]([C@@H](C1)O)(O)CC
• InChI: InChI=1S/C15H24N4O4/c1-4-15(23)5-6-18(8-12(15)20)14(22)11-7-10(2)19(17-11)9-13(21)16-3/h7,12,20,23H,4-6,8-9H2,1-3H3,(H,16,21)/t12-,15-/m1/s1
• InChIKey: LSXANVDTQUIJMC-IUODEOHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidine-1-carbonyl]-5-methyl-1H-pyrazol-1-yl}-N-methylacetamide
• IUPAC Traditional name: 2-{3-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidine-1-carbonyl]-5-methylpyrazol-1-yl}-N-methylacetamide
• Synonyms: 2-(3-{[(3R*,4R*)-4-ethyl-3,4-dihydroxypiperidin-1-yl]carbonyl}-5-methyl-1H-pyrazol-1-yl)-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.370577
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.3899124
• LogD (pH = 7.4): -1.3899099
• Log P: -1.3899093
• Molar Refractivity: 95.398 cm^3
• Polarizability: 31.989504 Å^3
• Polar Surface Area: 107.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -2.57
• LOG S: -0.68
• Polar Surface Area: 107.69 Å^2
• Rotatable Bonds: 4