(3S,4S)-4-(4-fluorophenyl)-1-(1H-indol-4-ylmethyl)piperidin-3-ol

• ChemBase ID: 316054
• Molecular Formular: C20H21FN2O
• Molecular Mass: 324.3919432
• Monoisotopic Mass: 324.16379152
• SMILES: N1(Cc2c3c([nH]cc3)ccc2)C[C@H]([C@@H](CC1)c1ccc(cc1)F)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc(cc1)F)Cc1cccc2c1cc[nH]2
• InChI: InChI=1S/C20H21FN2O/c21-16-6-4-14(5-7-16)18-9-11-23(13-20(18)24)12-15-2-1-3-19-17(15)8-10-22-19/h1-8,10,18,20,22,24H,9,11-13H2/t18-,20+/m0/s1
• InChIKey: GAYVQBNROFWPLP-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(4-fluorophenyl)-1-(1H-indol-4-ylmethyl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(4-fluorophenyl)-1-(1H-indol-4-ylmethyl)piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(4-fluorophenyl)-1-(1H-indol-4-ylmethyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.470415
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.114136964
• LogD (pH = 7.4): 1.5592699
• Log P: 3.4303458
• Molar Refractivity: 93.9737 cm^3
• Polarizability: 37.172413 Å^3
• Polar Surface Area: 39.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.61
• LOG S: -3.64
• Polar Surface Area: 39.26 Å^2
• Rotatable Bonds: 3