(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(furan-3-carbonyl)piperidin-3-ol

• ChemBase ID: 335116
• Molecular Formular: C20H24FN3O3
• Molecular Mass: 373.4212632
• Monoisotopic Mass: 373.18016986
• SMILES: N1(C(=O)c2cocc2)C[C@H]([C@H](N2CCN(c3c(F)cccc3)CC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)C(=O)c1ccoc1
• InChI: InChI=1S/C20H24FN3O3/c21-16-3-1-2-4-17(16)22-8-10-23(11-9-22)18-5-7-24(13-19(18)25)20(26)15-6-12-27-14-15/h1-4,6,12,14,18-19,25H,5,7-11,13H2/t18-,19-/m1/s1
• InChIKey: UKLHWYZCDOVEMN-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(furan-3-carbonyl)piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(furan-3-carbonyl)piperidin-3-ol
• Synonyms: (3R*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-1-(3-furoyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.204249
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.13079637
• LogD (pH = 7.4): 1.3923632
• Log P: 1.6289369
• Molar Refractivity: 100.7564 cm^3
• Polarizability: 37.73986 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.23
• LOG S: -2.92
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3