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

• ChemBase ID: 609035
• Molecular Formular: C28H36F3N3O2
• Molecular Mass: 503.5995496
• Monoisotopic Mass: 503.27596207
• SMILES: C(c1cc(N2CCN([C@H]3[C@H](CN(Cc4c(C)cccc4)CC3)CCC(=O)OC)CC2)ccc1)(F)(F)F
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1cccc(c1)C(F)(F)F)Cc1ccccc1C
• InChI: InChI=1S/C28H36F3N3O2/c1-21-6-3-4-7-22(21)19-32-13-12-26(23(20-32)10-11-27(35)36-2)34-16-14-33(15-17-34)25-9-5-8-24(18-25)28(29,30)31/h3-9,18,23,26H,10-17,19-20H2,1-2H3/t23-,26+/m0/s1
• InChIKey: AKZSDMAINXMLKW-JYFHCDHNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.26455528
• LogD (pH = 7.4): 2.821947
• Log P: 5.2650714
• Molar Refractivity: 137.6682 cm^3
• Polarizability: 51.905827 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: 4.94
• LOG S: -5.31
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 7