methyl 3-[(3S,4R)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanoate

• ChemBase ID: 665213
• Molecular Formular: C27H33ClF3N3O3
• Molecular Mass: 540.0174296
• Monoisotopic Mass: 539.21625427
• SMILES: C(c1cc(N2CCN([C@H]3[C@H](CN(Cc4c(ccc(c4)Cl)O)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)Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C27H33ClF3N3O3/c1-37-26(36)8-5-19-17-32(18-20-15-22(28)6-7-25(20)35)10-9-24(19)34-13-11-33(12-14-34)23-4-2-3-21(16-23)27(29,30)31/h2-4,6-7,15-16,19,24,35H,5,8-14,17-18H2,1H3/t19-,24+/m0/s1
• InChIKey: HWRNZASVGMKBNJ-YADARESESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(3S,4R)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanoate
• IUPAC Traditional name: methyl 3-[(3S,4R)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanoate
• Synonyms: methyl 3-((3S*,4R*)-1-(5-chloro-2-hydroxybenzyl)-4-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-3-piperidinyl)propanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.9247985
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.43601432
• LogD (pH = 7.4): 3.186199
• Log P: 3.7943919
• Molar Refractivity: 139.4127 cm^3
• Polarizability: 52.705498 Å^3
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.83
• LOG S: -5.95
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 7