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

• ChemBase ID: 685400
• Molecular Formular: C25H24N4O4
• Molecular Mass: 444.48246
• Monoisotopic Mass: 444.17975527
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)NCc2occc2)CC1)Cc1cnccc1
• Canonical SMILES: O=C(C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccnc1)NCc1ccco1
• InChI: InChI=1S/C25H24N4O4/c30-23(27-15-19-5-3-13-33-19)18-8-11-28(12-9-18)21-7-1-6-20-22(21)25(32)29(24(20)31)16-17-4-2-10-26-14-17/h1-7,10,13-14,18H,8-9,11-12,15-16H2,(H,27,30)
• InChIKey: AIXKIHGPYFNNII-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-(furan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-N-(furan-2-ylmethyl)piperidine-4-carboxamide
• Synonyms: 1-[1,3-dioxo-2-(3-pyridinylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-(2-furylmethyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.232611
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.73463
• LogD (pH = 7.4): 1.8055037
• Log P: 1.8065075
• Molar Refractivity: 123.2001 cm^3
• Polarizability: 45.664413 Å^3
• Polar Surface Area: 95.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.25
• LOG S: -4.8
• Polar Surface Area: 95.75 Å^2
• Rotatable Bonds: 6