(3S,4S)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(4-fluorophenyl)piperidin-3-ol

• ChemBase ID: 686591
• Molecular Formular: C20H22FNO2
• Molecular Mass: 327.3925832
• Monoisotopic Mass: 327.16345717
• SMILES: N1(C[C@H]([C@@H](CC1)c1ccc(cc1)F)O)Cc1cc2c(OCC2)cc1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CCN(C[C@H]1O)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C20H22FNO2/c21-17-4-2-15(3-5-17)18-7-9-22(13-19(18)23)12-14-1-6-20-16(11-14)8-10-24-20/h1-6,11,18-19,23H,7-10,12-13H2/t18-,19+/m0/s1
• InChIKey: QMZRBECRFQSDMR-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(4-fluorophenyl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(4-fluorophenyl)piperidin-3-ol
• Synonyms: (3S*,4S*)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(4-fluorophenyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.476255
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.37264895
• LogD (pH = 7.4): 2.1303751
• Log P: 3.2138011
• Molar Refractivity: 92.66 cm^3
• Polarizability: 35.507103 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.67
• LOG S: -3.71
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 3