(3R,4R)-4-(2-methoxyethyl)-3-methyl-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidin-4-ol

• ChemBase ID: 398854
• Molecular Formular: C17H27N3O3
• Molecular Mass: 321.41458
• Monoisotopic Mass: 321.20524174
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N1C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)c1n[nH]c2c1CCCC2
• InChI: InChI=1S/C17H27N3O3/c1-12-11-20(9-7-17(12,22)8-10-23-2)16(21)15-13-5-3-4-6-14(13)18-19-15/h12,22H,3-11H2,1-2H3,(H,18,19)/t12-,17-/m1/s1
• InChIKey: LUOLFFLBDFGYDW-SJKOYZFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidin-4-ol
• IUPAC Traditional name: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidin-4-ol
• Synonyms: (3R*,4R*)-4-(2-methoxyethyl)-3-methyl-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylcarbonyl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.826773
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9117525
• LogD (pH = 7.4): 0.91175634
• Log P: 0.9117565
• Molar Refractivity: 89.6981 cm^3
• Polarizability: 33.65282 Å^3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.07
• LOG S: -2.91
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 4