1-[1,3-dioxo-2-(thiophen-3-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-methyl-N-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase ID: 360104
• Molecular Formular: C28H29N3O3S
• Molecular Mass: 487.61316
• Monoisotopic Mass: 487.1929628
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(CCc2ccccc2)C)CCC1)Cc1cscc1
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cscc1)N(CCc1ccccc1)C
• InChI: InChI=1S/C28H29N3O3S/c1-29(15-12-20-7-3-2-4-8-20)26(32)22-9-6-14-30(18-22)24-11-5-10-23-25(24)28(34)31(27(23)33)17-21-13-16-35-19-21/h2-5,7-8,10-11,13,16,19,22H,6,9,12,14-15,17-18H2,1H3
• InChIKey: FEJWSUUTIKCELI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1,3-dioxo-2-(thiophen-3-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-methyl-N-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-[1,3-dioxo-2-(thiophen-3-ylmethyl)isoindol-4-yl]-N-methyl-N-(2-phenylethyl)piperidine-3-carboxamide
• Synonyms: 1-[1,3-dioxo-2-(3-thienylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-methyl-N-(2-phenylethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.4125814
• LogD (pH = 7.4): 4.4126196
• Log P: 4.41262
• Molar Refractivity: 139.5696 cm^3
• Polarizability: 52.00366 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.56
• LOG S: -6.43
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 7