(3R,4R)-1-(2H-1,3-benzodioxole-5-carbonyl)-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-ol

• ChemBase ID: 463658
• Molecular Formular: C23H26FN3O4
• Molecular Mass: 427.4686432
• Monoisotopic Mass: 427.19073455
• SMILES: N1(C(=O)c2cc3c(OCO3)cc2)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)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H26FN3O4/c24-17-3-1-2-4-18(17)25-9-11-26(12-10-25)19-7-8-27(14-20(19)28)23(29)16-5-6-21-22(13-16)31-15-30-21/h1-6,13,19-20,28H,7-12,14-15H2/t19-,20-/m1/s1
• InChIKey: AMCMYUWZHNOVHP-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-(2H-1,3-benzodioxole-5-carbonyl)-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-(2H-1,3-benzodioxole-5-carbonyl)-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-ol
• Synonyms: (3R*,4R*)-1-(1,3-benzodioxol-5-ylcarbonyl)-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.204251
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.30264622
• LogD (pH = 7.4): 1.853049
• Log P: 2.111925
• Molar Refractivity: 114.0099 cm^3
• Polarizability: 43.333508 Å^3
• Polar Surface Area: 65.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.85
• LOG S: -3.36
• Polar Surface Area: 65.48 Å^2
• Rotatable Bonds: 3