(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(1H-indol-3-ylmethyl)piperidin-3-ol

• ChemBase ID: 761712
• Molecular Formular: C24H29FN4O
• Molecular Mass: 408.5116632
• Monoisotopic Mass: 408.23253979
• SMILES: c1(c[nH]c2c1cccc2)CN1C[C@H]([C@H](N2CCN(c3c(F)cccc3)CC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H29FN4O/c25-20-6-2-4-8-22(20)28-11-13-29(14-12-28)23-9-10-27(17-24(23)30)16-18-15-26-21-7-3-1-5-19(18)21/h1-8,15,23-24,26,30H,9-14,16-17H2/t23-,24-/m1/s1
• InChIKey: QJBRHXQVKBBJFK-DNQXCXABSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.5200503
• Log P: 3.2308578
• Molar Refractivity: 119.0004 cm^3
• Polarizability: 46.553513 Å^3
• Polar Surface Area: 45.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.21563
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6191507

供应商提供(Chembridge)

• Log P: 3.22
• LOG S: -3.54
• Polar Surface Area: 45.74 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2