(3R,4R)-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase ID: 517224
• Molecular Formular: C20H28FNO2
• Molecular Mass: 333.4402232
• Monoisotopic Mass: 333.21040736
• SMILES: [C@]1([C@@H](CN(CC1)C/C=C/c1ccc(F)cc1)C)(C1CCOCC1)O
• Canonical SMILES: Fc1ccc(cc1)/C=C/CN1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C20H28FNO2/c1-16-15-22(11-2-3-17-4-6-19(21)7-5-17)12-10-20(16,23)18-8-13-24-14-9-18/h2-7,16,18,23H,8-15H2,1H3/b3-2+/t16-,20+/m1/s1
• InChIKey: FJFFVIGBRYTRPP-PQGAMBOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC Traditional name: (3R,4R)-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• Synonyms: (3R*,4R*)-1-[(2E)-3-(4-fluorophenyl)-2-propen-1-yl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.273055
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.054925416
• LogD (pH = 7.4): 1.6983919
• Log P: 2.810199
• Molar Refractivity: 96.4595 cm^3
• Polarizability: 36.97048 Å^3
• Polar Surface Area: 32.7 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: 2.57
• LOG S: -2.82
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 4