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

• ChemBase ID: 564915
• Molecular Formular: C21H30FN5O
• Molecular Mass: 387.4942032
• Monoisotopic Mass: 387.24343883
• SMILES: N1([C@H]2[C@@H](CN(CC2)CCCn2nccc2)O)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: O[C@@H]1CN(CCCn2cccn2)CC[C@H]1N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C21H30FN5O/c22-18-5-1-2-6-19(18)25-13-15-26(16-14-25)20-7-12-24(17-21(20)28)9-4-11-27-10-3-8-23-27/h1-3,5-6,8,10,20-21,28H,4,7,9,11-17H2/t20-,21-/m1/s1
• InChIKey: UWURFFJXLYGZHI-NHCUHLMSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.223944
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.198316
• LogD (pH = 7.4): -0.0664166
• Log P: 1.6971633
• Molar Refractivity: 121.1591 cm^3
• Polarizability: 41.76404 Å^3
• Polar Surface Area: 47.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.85
• LOG S: -2.77
• Polar Surface Area: 47.77 Å^2
• Rotatable Bonds: 6