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

• ChemBase ID: 316321
• Molecular Formular: C28H36F3N3O4
• Molecular Mass: 535.5983496
• Monoisotopic Mass: 535.26579131
• SMILES: C(c1cc(N2CCN([C@H]3[C@H](CN(CC3)Cc3cc(c(cc3)OC)O)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(c(c1)O)OC
• InChI: InChI=1S/C28H36F3N3O4/c1-37-26-8-6-20(16-25(26)35)18-32-11-10-24(21(19-32)7-9-27(36)38-2)34-14-12-33(13-15-34)23-5-3-4-22(17-23)28(29,30)31/h3-6,8,16-17,21,24,35H,7,9-15,18-19H2,1-2H3/t21-,24+/m0/s1
• InChIKey: WESTZFDPJBBKTM-XUZZJYLKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.958546
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.037557326
• LogD (pH = 7.4): 2.5172355
• Log P: 3.8577943
• Molar Refractivity: 141.0711 cm^3
• Polarizability: 53.33558 Å^3
• Polar Surface Area: 65.48 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.67
• LOG S: -5.21
• Polar Surface Area: 65.48 Å^2
• Rotatable Bonds: 7