N-benzyl-1-[1,3-dioxo-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-methylpiperidine-4-carboxamide

• ChemBase ID: 861043
• Molecular Formular: C27H31N3O4
• Molecular Mass: 461.55274
• Monoisotopic Mass: 461.23145649
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(Cc2ccccc2)C)CC1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1ccccc1)C)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CC1CCCO1
• InChI: InChI=1S/C27H31N3O4/c1-28(17-19-7-3-2-4-8-19)25(31)20-12-14-29(15-13-20)23-11-5-10-22-24(23)27(33)30(26(22)32)18-21-9-6-16-34-21/h2-5,7-8,10-11,20-21H,6,9,12-18H2,1H3
• InChIKey: AJMRSUNREBOWNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-1-[1,3-dioxo-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-methylpiperidine-4-carboxamide
• IUPAC Traditional name: N-benzyl-1-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-4-yl]-N-methylpiperidine-4-carboxamide
• Synonyms: N-benzyl-1-[1,3-dioxo-2-(tetrahydro-2-furanylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-methyl-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8816032
• LogD (pH = 7.4): 2.8817236
• Log P: 2.8817253
• Molar Refractivity: 131.5049 cm^3
• Polarizability: 49.253902 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.06
• LOG S: -5.83
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 6