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

• ChemBase ID: 426692
• Molecular Formular: C27H28N4O4
• Molecular Mass: 472.53562
• Monoisotopic Mass: 472.2110554
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(C(c2occc2)C)C)CC1)Cc1cnccc1
• Canonical SMILES: O=C(N(C(c1ccco1)C)C)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccnc1
• InChI: InChI=1S/C27H28N4O4/c1-18(23-9-5-15-35-23)29(2)25(32)20-10-13-30(14-11-20)22-8-3-7-21-24(22)27(34)31(26(21)33)17-19-6-4-12-28-16-19/h3-9,12,15-16,18,20H,10-11,13-14,17H2,1-2H3
• InChIKey: NHFJCDXLHQZFLN-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-[1-(furan-2-yl)ethyl]-N-methylpiperidine-4-carboxamide
• IUPAC Traditional name: 1-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-N-[1-(furan-2-yl)ethyl]-N-methylpiperidine-4-carboxamide
• Synonyms: 1-[1,3-dioxo-2-(3-pyridinylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-[1-(2-furyl)ethyl]-N-methyl-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3748808
• LogD (pH = 7.4): 2.4457555
• Log P: 2.4467585
• Molar Refractivity: 132.5156 cm^3
• Polarizability: 49.33566 Å^3
• Polar Surface Area: 86.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.58
• LOG S: -4.98
• Polar Surface Area: 86.96 Å^2
• Rotatable Bonds: 6