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

• ChemBase ID: 574554
• Molecular Formular: C22H28FN3O3S
• Molecular Mass: 433.5394232
• Monoisotopic Mass: 433.18354099
• SMILES: S(=O)(=O)(N1CC(N2CCN(c3c(OC)cccc3)CC2)CCC1)c1c(F)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)S(=O)(=O)c1ccccc1F
• InChI: InChI=1S/C22H28FN3O3S/c1-29-21-10-4-3-9-20(21)25-15-13-24(14-16-25)18-7-6-12-26(17-18)30(27,28)22-11-5-2-8-19(22)23/h2-5,8-11,18H,6-7,12-17H2,1H3
• InChIKey: MOBOEDSOHFDGLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2-fluorobenzenesulfonyl)piperidin-3-yl]-4-(2-methoxyphenyl)piperazine
• IUPAC Traditional name: 1-[1-(2-fluorobenzenesulfonyl)piperidin-3-yl]-4-(2-methoxyphenyl)piperazine
• Synonyms: 1-{1-[(2-fluorophenyl)sulfonyl]-3-piperidinyl}-4-(2-methoxyphenyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0988998
• LogD (pH = 7.4): 3.1696825
• Log P: 3.2341082
• Molar Refractivity: 116.4678 cm^3
• Polarizability: 45.1751 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.31
• LOG S: -3.33
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 3