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

• ChemBase ID: 709945
• Molecular Formular: C27H33F4N3O2
• Molecular Mass: 507.5634328
• Monoisotopic Mass: 507.25089019
• SMILES: C(c1c(CN2C[C@@H]([C@H](N3CCN(c4c(F)cccc4)CC3)CC2)CCC(=O)OC)cccc1)(F)(F)F
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C27H33F4N3O2/c1-36-26(35)11-10-21-19-32(18-20-6-2-3-7-22(20)27(29,30)31)13-12-24(21)33-14-16-34(17-15-33)25-9-5-4-8-23(25)28/h2-9,21,24H,10-19H2,1H3/t21-,24+/m0/s1
• InChIKey: IEPWGSRXHPNIHD-XUZZJYLKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.794812
• LogD (pH = 7.4): 3.3833776
• Log P: 4.894352
• Molar Refractivity: 132.8434 cm^3
• Polarizability: 49.879314 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.05
• LOG S: -4.72
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 7