N-benzyl-1-(2-cycloheptyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-N-ethylpiperidine-4-carboxamide

• ChemBase ID: 313327
• Molecular Formular: C30H37N3O3
• Molecular Mass: 487.63308
• Monoisotopic Mass: 487.28349206
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(Cc2ccccc2)CC)CC1)C1CCCCCC1
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C1CCCCCC1)Cc1ccccc1
• InChI: InChI=1S/C30H37N3O3/c1-2-31(21-22-11-6-5-7-12-22)28(34)23-17-19-32(20-18-23)26-16-10-15-25-27(26)30(36)33(29(25)35)24-13-8-3-4-9-14-24/h5-7,10-12,15-16,23-24H,2-4,8-9,13-14,17-21H2,1H3
• InChIKey: UFVCMZCMFKXKOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-1-(2-cycloheptyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-N-ethylpiperidine-4-carboxamide
• IUPAC Traditional name: N-benzyl-1-(2-cycloheptyl-1,3-dioxoisoindol-4-yl)-N-ethylpiperidine-4-carboxamide
• Synonyms: N-benzyl-1-(2-cycloheptyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-N-ethyl-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.063662
• LogD (pH = 7.4): 5.0637817
• Log P: 5.063783
• Molar Refractivity: 143.614 cm^3
• Polarizability: 54.073933 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.85
• LOG S: -6.74
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 5