2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]ethan-1-one

• ChemBase ID: 508008
• Molecular Formular: C18H31N3O3
• Molecular Mass: 337.45704
• Monoisotopic Mass: 337.23654187
• SMILES: n1(nc(c(c1C)CC)C)CC(=O)N1C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)Cn1nc(c(c1C)CC)C
• InChI: InChI=1S/C18H31N3O3/c1-6-16-14(3)19-21(15(16)4)12-17(22)20-9-7-18(23,8-10-24-5)13(2)11-20/h13,23H,6-12H2,1-5H3/t13-,18-/m1/s1
• InChIKey: RZZZJNGVAHVSHK-FZKQIMNGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]ethanone
• Synonyms: (3R*,4R*)-1-[(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-4-(2-methoxyethyl)-3-methyl-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.403965
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5404088
• LogD (pH = 7.4): 0.5425292
• Log P: 0.54255635
• Molar Refractivity: 105.9842 cm^3
• Polarizability: 36.33074 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.71
• LOG S: -3.12
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 6