(3R,4R)-1-(4-fluoro-2-methylbenzoyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase ID: 866079
• Molecular Formular: C17H24FNO3
• Molecular Mass: 309.3757632
• Monoisotopic Mass: 309.17402185
• SMILES: N1(C(=O)c2c(cc(cc2)F)C)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)c1ccc(cc1C)F
• InChI: InChI=1S/C17H24FNO3/c1-12-10-14(18)4-5-15(12)16(20)19-8-6-17(21,7-9-22-3)13(2)11-19/h4-5,10,13,21H,6-9,11H2,1-3H3/t13-,17-/m1/s1
• InChIKey: FTOOSFJKSCLVAT-CXAGYDPISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-(4-fluoro-2-methylbenzoyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC Traditional name: (3R,4R)-1-(4-fluoro-2-methylbenzoyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• Synonyms: (3R*,4R*)-1-(4-fluoro-2-methylbenzoyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.403935
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6614974
• LogD (pH = 7.4): 1.6614976
• Log P: 1.6614977
• Molar Refractivity: 84.1266 cm^3
• Polarizability: 31.777449 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.16
• LOG S: -2.45
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4