2-(3,4-dimethoxyphenyl)-4-[3-(thiomorpholine-4-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 421651
• Molecular Formular: C26H29N3O5S
• Molecular Mass: 495.59056
• Monoisotopic Mass: 495.18279204
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCSCC2)CCC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)N1C(=O)c2c(C1=O)c(ccc2)N1CCCC(C1)C(=O)N1CCSCC1
• InChI: InChI=1S/C26H29N3O5S/c1-33-21-9-8-18(15-22(21)34-2)29-25(31)19-6-3-7-20(23(19)26(29)32)28-10-4-5-17(16-28)24(30)27-11-13-35-14-12-27/h3,6-9,15,17H,4-5,10-14,16H2,1-2H3
• InChIKey: LGOMNRVNAXNNBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethoxyphenyl)-4-[3-(thiomorpholine-4-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(3,4-dimethoxyphenyl)-4-[3-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• Synonyms: 2-(3,4-dimethoxyphenyl)-4-[3-(4-thiomorpholinylcarbonyl)-1-piperidinyl]-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.5983286
• LogD (pH = 7.4): 2.598345
• Log P: 2.5983453
• Molar Refractivity: 136.5477 cm^3
• Polarizability: 51.52736 Å^3
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.5
• LOG S: -4.73
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 3