1-{2-[2-(3-fluorophenyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-methyl-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 344262
• Molecular Formular: C28H28FN3O3S
• Molecular Mass: 505.6036232
• Monoisotopic Mass: 505.18354099
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(Cc2sccc2)C)CC1)CCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCN1C(=O)c2c(C1=O)c(ccc2)N1CCC(CC1)C(=O)N(Cc1cccs1)C
• InChI: InChI=1S/C28H28FN3O3S/c1-30(18-22-7-4-16-36-22)26(33)20-11-13-31(14-12-20)24-9-3-8-23-25(24)28(35)32(27(23)34)15-10-19-5-2-6-21(29)17-19/h2-9,16-17,20H,10-15,18H2,1H3
• InChIKey: LJPLQIPCPDFCPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[2-(3-fluorophenyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-methyl-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-{2-[2-(3-fluorophenyl)ethyl]-1,3-dioxoisoindol-4-yl}-N-methyl-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
• Synonyms: 1-{2-[2-(3-fluorophenyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-methyl-N-(2-thienylmethyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 4.5318522
• Log P: 4.5318537
• Molar Refractivity: 139.7241 cm^3
• Polarizability: 51.697586 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.531731

供应商提供(Chembridge)

• Log P: 4.71
• LOG S: -6.8
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 0