1-{2-[(3-fluorophenyl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]piperidine-3-carboxamide

• ChemBase ID: 335627
• Molecular Formular: C31H32FN3O6
• Molecular Mass: 561.6006832
• Monoisotopic Mass: 561.22751398
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCC(COc2cc(OC)ccc2)O)CCC1)Cc1cc(F)ccc1
• Canonical SMILES: COc1cccc(c1)OCC(CNC(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cccc(c1)F)O
• InChI: InChI=1S/C31H32FN3O6/c1-40-24-9-3-10-25(15-24)41-19-23(36)16-33-29(37)21-7-5-13-34(18-21)27-12-4-11-26-28(27)31(39)35(30(26)38)17-20-6-2-8-22(32)14-20/h2-4,6,8-12,14-15,21,23,36H,5,7,13,16-19H2,1H3,(H,33,37)
• InChIKey: BWPRMVOXDAPRFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(3-fluorophenyl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-{2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl}-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]piperidine-3-carboxamide
• Synonyms: 1-[2-(3-fluorobenzyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.020178
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 3.3940744
• LogD (pH = 7.4): 3.3941123
• Log P: 3.394113
• Molar Refractivity: 151.3938 cm^3
• Polarizability: 56.888912 Å^3
• Polar Surface Area: 108.41 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 5.06
• LOG S: -6.52
• Polar Surface Area: 108.41 Å^2
• Rotatable Bonds: 9