(4S)-1-(4-hydroxy-3-methylbenzoyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

• ChemBase ID: 845904
• Molecular Formular: C17H25NO4
• Molecular Mass: 307.3847
• Monoisotopic Mass: 307.17835829
• SMILES: N1(C(=O)c2cc(c(cc2)O)C)CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)c1ccc(c(c1)C)O
• InChI: InChI=1S/C17H25NO4/c1-12-9-13(5-6-14(12)19)15(20)18-8-7-17(21,11-22-4)16(2,3)10-18/h5-6,9,19,21H,7-8,10-11H2,1-4H3/t17-/m1/s1
• InChIKey: OAMFDXMSFMWBQL-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-1-(4-hydroxy-3-methylbenzoyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• IUPAC Traditional name: (4S)-1-(4-hydroxy-3-methylbenzoyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• Synonyms: (4S*)-1-(4-hydroxy-3-methylbenzoyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.828485
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6474193
• LogD (pH = 7.4): 1.631823
• Log P: 1.6476222
• Molar Refractivity: 85.3686 cm^3
• Polarizability: 32.702747 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.1
• LOG S: -1.8
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 3