ethyl 1-(1H-indol-3-ylmethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate

• ChemBase ID: 865431
• Molecular Formular: C25H27F3N2O2
• Molecular Mass: 444.4892896
• Monoisotopic Mass: 444.20246277
• SMILES: c1(c[nH]c2c1cccc2)CN1CCC(C(=O)OCC)(Cc2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1c[nH]c2c1cccc2)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H27F3N2O2/c1-2-32-23(31)24(15-18-6-5-7-20(14-18)25(26,27)28)10-12-30(13-11-24)17-19-16-29-22-9-4-3-8-21(19)22/h3-9,14,16,29H,2,10-13,15,17H2,1H3
• InChIKey: HAVDQUGPQJCHMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(1H-indol-3-ylmethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-(1H-indol-3-ylmethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• Synonyms: ethyl 1-(1H-indol-3-ylmethyl)-4-[3-(trifluoromethyl)benzyl]-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.973127
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5341623
• LogD (pH = 7.4): 4.220096
• Log P: 5.601453
• Molar Refractivity: 118.7575 cm^3
• Polarizability: 46.007343 Å^3
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 5.52
• LOG S: -6.39
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 5