2-{2-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1H-indazol-3-one

• ChemBase ID: 559992
• Molecular Formular: C18H25N3O4
• Molecular Mass: 347.4088
• Monoisotopic Mass: 347.1845063
• SMILES: n1(c(=O)c2c([nH]1)cccc2)CC(=O)N1C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)Cn1[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C18H25N3O4/c1-13-11-20(9-7-18(13,24)8-10-25-2)16(22)12-21-17(23)14-5-3-4-6-15(14)19-21/h3-6,13,19,24H,7-12H2,1-2H3/t13-,18-/m1/s1
• InChIKey: NAQKSSKBLHXUHF-FZKQIMNGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1H-indazol-3-one
• IUPAC Traditional name: 2-{2-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}-1H-indazol-3-one
• Synonyms: 2-{2-[(3R*,4R*)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}-1,2-dihydro-3H-indazol-3-one

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.049425
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.67891407
• LogD (pH = 7.4): 0.67809355
• Log P: 0.67904836
• Molar Refractivity: 95.2951 cm^3
• Polarizability: 35.66523 Å^3
• Polar Surface Area: 82.11 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: 0.48
• LOG S: -2.14
• Polar Surface Area: 87.56 Å^2