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

• ChemBase ID: 315036
• Molecular Formular: C27H29FN4O4
• Molecular Mass: 492.5419632
• Monoisotopic Mass: 492.21728365
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CC(C(=O)N)CCC2)CC1)Cc1cc(F)ccc1
• Canonical SMILES: NC(=O)C1CCCN(C1)C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccc(c1)F
• InChI: InChI=1S/C27H29FN4O4/c28-20-6-1-4-17(14-20)15-32-26(35)21-7-2-8-22(23(21)27(32)36)30-12-9-18(10-13-30)25(34)31-11-3-5-19(16-31)24(29)33/h1-2,4,6-8,14,18-19H,3,5,9-13,15-16H2,(H2,29,33)
• InChIKey: IWUMLXFPMWBWAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.213842
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0277922
• LogD (pH = 7.4): 2.0279121
• Log P: 2.0279136
• Molar Refractivity: 133.5167 cm^3
• Polarizability: 49.493877 Å^3
• Polar Surface Area: 104.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.6
• LOG S: -4.41
• Polar Surface Area: 104.02 Å^2
• Rotatable Bonds: 5