N-benzyl-N-butyl-1-[2-(1,1-dioxo-1λ6-thiolan-3-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]piperidine-3-carboxamide

• ChemBase ID: 583398
• Molecular Formular: C29H35N3O5S
• Molecular Mass: 537.6703
• Monoisotopic Mass: 537.22974224
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(Cc2ccccc2)CCCC)CCC1)C1CS(=O)(=O)CC1
• Canonical SMILES: CCCCN(C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C1CCS(=O)(=O)C1)Cc1ccccc1
• InChI: InChI=1S/C29H35N3O5S/c1-2-3-15-31(18-21-9-5-4-6-10-21)27(33)22-11-8-16-30(19-22)25-13-7-12-24-26(25)29(35)32(28(24)34)23-14-17-38(36,37)20-23/h4-7,9-10,12-13,22-23H,2-3,8,11,14-20H2,1H3
• InChIKey: GGUNABPBTHKYJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-butyl-1-[2-(1,1-dioxo-1λ^6-thiolan-3-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]piperidine-3-carboxamide
• IUPAC Traditional name: N-benzyl-N-butyl-1-[2-(1,1-dioxo-1λ^6-thiolan-3-yl)-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide
• Synonyms: N-benzyl-N-butyl-1-[2-(1,1-dioxidotetrahydro-3-thienyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.7229877
• LogD (pH = 7.4): 2.7230258
• Log P: 2.7230263
• Molar Refractivity: 147.5208 cm^3
• Polarizability: 56.436596 Å^3
• Polar Surface Area: 95.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.58
• LOG S: -5.52
• Polar Surface Area: 95.07 Å^2
• Rotatable Bonds: 6