ethyl 4-[1-(1,3-dioxo-2-{[3-(trifluoromethyl)phenyl]methyl}-2,3-dihydro-1H-isoindol-4-yl)piperidine-4-carbonyl]piperazine-1-carboxylate

• ChemBase ID: 540229
• Molecular Formular: C29H31F3N4O5
• Molecular Mass: 572.5754496
• Monoisotopic Mass: 572.22465477
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCN(C(=O)OCC)CC2)CC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C29H31F3N4O5/c1-2-41-28(40)35-15-13-34(14-16-35)25(37)20-9-11-33(12-10-20)23-8-4-7-22-24(23)27(39)36(26(22)38)18-19-5-3-6-21(17-19)29(30,31)32/h3-8,17,20H,2,9-16,18H2,1H3
• InChIKey: PKPIODGYWWUINP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[1-(1,3-dioxo-2-{[3-(trifluoromethyl)phenyl]methyl}-2,3-dihydro-1H-isoindol-4-yl)piperidine-4-carbonyl]piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[1-(1,3-dioxo-2-{[3-(trifluoromethyl)phenyl]methyl}isoindol-4-yl)piperidine-4-carbonyl]piperazine-1-carboxylate
• Synonyms: ethyl 4-[(1-{1,3-dioxo-2-[3-(trifluoromethyl)benzyl]-2,3-dihydro-1H-isoindol-4-yl}-4-piperidinyl)carbonyl]-1-piperazinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3909767
• LogD (pH = 7.4): 3.391096
• Log P: 3.3910978
• Molar Refractivity: 145.9174 cm^3
• Polarizability: 53.48763 Å^3
• Polar Surface Area: 90.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.96
• LOG S: -7.2
• Polar Surface Area: 90.47 Å^2
• Rotatable Bonds: 4