(4S)-1-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

• ChemBase ID: 856219
• Molecular Formular: C18H31N3O4
• Molecular Mass: 353.45644
• Monoisotopic Mass: 353.23145649
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)N1CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)c1cc(nn1CCOCC)C
• InChI: InChI=1S/C18H31N3O4/c1-6-25-10-9-21-15(11-14(2)19-21)16(22)20-8-7-18(23,13-24-5)17(3,4)12-20/h11,23H,6-10,12-13H2,1-5H3/t18-/m1/s1
• InChIKey: DWRHDKAWGONTDZ-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-1-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• IUPAC Traditional name: (4S)-1-[2-(2-ethoxyethyl)-5-methylpyrazole-3-carbonyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• Synonyms: (4S)-1-{[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]carbonyl}-4-(methoxymethyl)-3,3-dimethyl-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.546735
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.22672361
• LogD (pH = 7.4): 0.22682834
• Log P: 0.22682998
• Molar Refractivity: 107.511 cm^3
• Polarizability: 36.920742 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.24
• LOG S: -2.88
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 7