1-[2-(1-benzothiophen-2-ylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-ethyl-N-(2-methylprop-2-en-1-yl)piperidine-4-carboxamide

• ChemBase ID: 342117
• Molecular Formular: C29H31N3O3S
• Molecular Mass: 501.63974
• Monoisotopic Mass: 501.20861287
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(CC(=C)C)CC)CC1)Cc1sc2c(c1)cccc2
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cc2c(s1)cccc2)CC(=C)C
• InChI: InChI=1S/C29H31N3O3S/c1-4-30(17-19(2)3)27(33)20-12-14-31(15-13-20)24-10-7-9-23-26(24)29(35)32(28(23)34)18-22-16-21-8-5-6-11-25(21)36-22/h5-11,16,20H,2,4,12-15,17-18H2,1,3H3
• InChIKey: QVZYIGFTLJGKTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1-benzothiophen-2-ylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-ethyl-N-(2-methylprop-2-en-1-yl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-[2-(1-benzothiophen-2-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-ethyl-N-(2-methylprop-2-en-1-yl)piperidine-4-carboxamide
• Synonyms: 1-[2-(1-benzothien-2-ylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-ethyl-N-(2-methyl-2-propen-1-yl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.802898
• LogD (pH = 7.4): 4.803018
• Log P: 4.8030195
• Molar Refractivity: 144.5677 cm^3
• Polarizability: 55.200645 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.55
• LOG S: -7.04
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 6