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

• ChemBase ID: 379067
• Molecular Formular: C27H33F4N3O2
• Molecular Mass: 507.5634328
• Monoisotopic Mass: 507.25089019
• SMILES: C(c1cc(N2CCN([C@H]3[C@H](CN(CC3)Cc3ccc(F)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)Cc1ccc(cc1)F
• InChI: InChI=1S/C27H33F4N3O2/c1-36-26(35)10-7-21-19-32(18-20-5-8-23(28)9-6-20)12-11-25(21)34-15-13-33(14-16-34)24-4-2-3-22(17-24)27(29,30)31/h2-6,8-9,17,21,25H,7,10-16,18-19H2,1H3/t21-,25+/m0/s1
• InChIKey: IXYMNMIIENRJQH-SQJMNOBHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.3902879
• LogD (pH = 7.4): 3.0322347
• Log P: 4.894352
• Molar Refractivity: 132.8434 cm^3
• Polarizability: 49.878067 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: 4.63
• LOG S: -6.11
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 7