1-[1-(2-fluorobenzoyl)piperidin-3-yl]-4-(2-methoxyphenyl)piperazine

• ChemBase ID: 514642
• Molecular Formular: C23H28FN3O2
• Molecular Mass: 397.4857232
• Monoisotopic Mass: 397.21655537
• SMILES: C(=O)(N1CC(N2CCN(c3c(OC)cccc3)CC2)CCC1)c1c(F)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)c1ccccc1F
• InChI: InChI=1S/C23H28FN3O2/c1-29-22-11-5-4-10-21(22)26-15-13-25(14-16-26)18-7-6-12-27(17-18)23(28)19-8-2-3-9-20(19)24/h2-5,8-11,18H,6-7,12-17H2,1H3
• InChIKey: PXBZYHFTESTCKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2-fluorobenzoyl)piperidin-3-yl]-4-(2-methoxyphenyl)piperazine
• IUPAC Traditional name: 1-[1-(2-fluorobenzoyl)piperidin-3-yl]-4-(2-methoxyphenyl)piperazine
• Synonyms: 1-[1-(2-fluorobenzoyl)-3-piperidinyl]-4-(2-methoxyphenyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7905911
• LogD (pH = 7.4): 3.271776
• Log P: 3.4787178
• Molar Refractivity: 113.3883 cm^3
• Polarizability: 42.713387 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.76
• LOG S: -3.93
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 3