(3R,4R)-1-[1-(2-fluorophenyl)piperidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol

• ChemBase ID: 667000
• Molecular Formular: C21H33FN4O
• Molecular Mass: 376.5113232
• Monoisotopic Mass: 376.26383992
• SMILES: N1(C[C@H]([C@H](N2CCN(CC2)C)CC1)O)C1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)C1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C21H33FN4O/c1-23-12-14-25(15-13-23)20-8-11-26(16-21(20)27)17-6-9-24(10-7-17)19-5-3-2-4-18(19)22/h2-5,17,20-21,27H,6-16H2,1H3/t20-,21-/m1/s1
• InChIKey: KUCOGGSFPVAKSM-NHCUHLMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-[1-(2-fluorophenyl)piperidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-[1-(2-fluorophenyl)piperidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• Synonyms: (3R*,4R*)-1'-(2-fluorophenyl)-4-(4-methyl-1-piperazinyl)-1,4'-bipiperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.223406
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.1090994
• LogD (pH = 7.4): -0.91863304
• Log P: 1.4344288
• Molar Refractivity: 108.7524 cm^3
• Polarizability: 41.756542 Å^3
• Polar Surface Area: 33.19 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: 1.19
• LOG S: -1.73
• Polar Surface Area: 33.19 Å^2
• Rotatable Bonds: 3