1-[1,3-dioxo-2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-(2-methylpropyl)piperidine-4-carboxamide

• ChemBase ID: 703448
• Molecular Formular: C24H28N4O3
• Molecular Mass: 420.50412
• Monoisotopic Mass: 420.21614078
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)NCC(C)C)CC1)Cc1cnccc1
• Canonical SMILES: CC(CNC(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccnc1)C
• InChI: InChI=1S/C24H28N4O3/c1-16(2)13-26-22(29)18-8-11-27(12-9-18)20-7-3-6-19-21(20)24(31)28(23(19)30)15-17-5-4-10-25-14-17/h3-7,10,14,16,18H,8-9,11-13,15H2,1-2H3,(H,26,29)
• InChIKey: NTALTDOSJYOACR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1,3-dioxo-2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-(2-methylpropyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-N-(2-methylpropyl)piperidine-4-carboxamide
• Synonyms: 1-[1,3-dioxo-2-(3-pyridinylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-isobutyl-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1942132
• LogD (pH = 7.4): 2.2650878
• Log P: 2.2660909
• Molar Refractivity: 119.9408 cm^3
• Polarizability: 44.70839 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.287868

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.51
• LOG S: -5.34
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 5