N-(1-{1-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)acetyl]piperidin-4-yl}-2-(4-fluorophenyl)ethyl)-2-methoxy-N-methylacetamide

• ChemBase ID: 517169
• Molecular Formular: C27H30FN3O5
• Molecular Mass: 495.5426032
• Monoisotopic Mass: 495.2169493
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC(=O)N1CCC(C(N(C(=O)COC)C)Cc2ccc(F)cc2)CC1
• Canonical SMILES: COCC(=O)N(C(C1CCN(CC1)C(=O)CN1C(=O)c2c(C1=O)cccc2)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C27H30FN3O5/c1-29(25(33)17-36-2)23(15-18-7-9-20(28)10-8-18)19-11-13-30(14-12-19)24(32)16-31-26(34)21-5-3-4-6-22(21)27(31)35/h3-10,19,23H,11-17H2,1-2H3
• InChIKey: NEYDWCNANCSWEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)acetyl]piperidin-4-yl}-2-(4-fluorophenyl)ethyl)-2-methoxy-N-methylacetamide
• IUPAC Traditional name: N-(1-{1-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl}-2-(4-fluorophenyl)ethyl)-2-methoxy-N-methylacetamide
• Synonyms: N-[1-{1-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetyl]-4-piperidinyl}-2-(4-fluorophenyl)ethyl]-2-methoxy-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.157014
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7912749
• LogD (pH = 7.4): 1.7912749
• Log P: 1.7912749
• Molar Refractivity: 132.1596 cm^3
• Polarizability: 49.78115 Å^3
• Polar Surface Area: 87.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.46
• LOG S: -2.65
• Polar Surface Area: 87.23 Å^2
• Rotatable Bonds: 7