methyl 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-yl]propanoate

• ChemBase ID: 456462
• Molecular Formular: C27H36FN3O2S
• Molecular Mass: 485.6570432
• Monoisotopic Mass: 485.25122663
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccc(SC)cc2)CCC(=O)OC)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1ccc(cc1)SC
• InChI: InChI=1S/C27H36FN3O2S/c1-33-27(32)12-9-22-20-29(19-21-7-10-23(34-2)11-8-21)14-13-25(22)30-15-17-31(18-16-30)26-6-4-3-5-24(26)28/h3-8,10-11,22,25H,9,12-20H2,1-2H3/t22-,25+/m0/s1
• InChIKey: FBPYHHRQVPUPGU-WIOPSUGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-yl]propanoate
• IUPAC Traditional name: methyl 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-yl]propanoate
• Synonyms: methyl 3-{(3S*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-1-[4-(methylthio)benzyl]-3-piperidinyl}propanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.27257264
• LogD (pH = 7.4): 2.9059231
• Log P: 4.6447206
• Molar Refractivity: 139.6286 cm^3
• Polarizability: 53.736942 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.73
• LOG S: -4.62
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 7