(4S)-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

• ChemBase ID: 788798
• Molecular Formular: C17H31N3O2
• Molecular Mass: 309.44694
• Monoisotopic Mass: 309.24162725
• SMILES: c1(c(n(nc1C)CC)C)CN1CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C17H31N3O2/c1-7-20-14(3)15(13(2)18-20)10-19-9-8-17(21,12-22-6)16(4,5)11-19/h21H,7-12H2,1-6H3/t17-/m1/s1
• InChIKey: MPUKIEIBUXQRCN-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• IUPAC Traditional name: (4S)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• Synonyms: (4S*)-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.548411
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6255889
• LogD (pH = 7.4): 0.1355802
• Log P: 1.1967701
• Molar Refractivity: 101.4106 cm^3
• Polarizability: 34.78349 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.33
• LOG S: -1.58
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 5