3-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}-2-methylphenol

• ChemBase ID: 660323
• Molecular Formular: C23H28FN3O2
• Molecular Mass: 397.4857232
• Monoisotopic Mass: 397.21655537
• SMILES: C(=O)(N1CC(N2CCN(c3c(F)cccc3)CC2)CCC1)c1c(c(O)ccc1)C
• Canonical SMILES: Fc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)c1cccc(c1C)O
• InChI: InChI=1S/C23H28FN3O2/c1-17-19(7-4-10-22(17)28)23(29)27-11-5-6-18(16-27)25-12-14-26(15-13-25)21-9-3-2-8-20(21)24/h2-4,7-10,18,28H,5-6,11-16H2,1H3
• InChIKey: LKDPWFDGUKOPIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}-2-methylphenol
• IUPAC Traditional name: 3-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}-2-methylphenol
• Synonyms: 3-({3-[4-(2-fluorophenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)-2-methylphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.279805
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.282861
• LogD (pH = 7.4): 3.6783483
• Log P: 3.846245
• Molar Refractivity: 113.9472 cm^3
• Polarizability: 42.566914 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.87
• LOG S: -3.97
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 3