2-[2-(piperidin-1-yl)ethyl]-5-(thiomorpholine-4-carbonyl)-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 495551
• Molecular Formular: C20H27N3O2S
• Molecular Mass: 373.51228
• Monoisotopic Mass: 373.18239812
• SMILES: C1(=O)N(Cc2c1ccc(C(=O)N1CCSCC1)c2)CCN1CCCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)CN(C2=O)CCN1CCCCC1)N1CCSCC1
• InChI: InChI=1S/C20H27N3O2S/c24-19(22-10-12-26-13-11-22)16-4-5-18-17(14-16)15-23(20(18)25)9-8-21-6-2-1-3-7-21/h4-5,14H,1-3,6-13,15H2
• InChIKey: QDPONILGUSAULM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(piperidin-1-yl)ethyl]-5-(thiomorpholine-4-carbonyl)-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 2-[2-(piperidin-1-yl)ethyl]-5-(thiomorpholine-4-carbonyl)-3H-isoindol-1-one
• Synonyms: 2-(2-piperidin-1-ylethyl)-5-(thiomorpholin-4-ylcarbonyl)isoindolin-1-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.834161
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1347387
• LogD (pH = 7.4): 0.63856584
• Log P: 1.5506274
• Molar Refractivity: 107.8774 cm^3
• Polarizability: 40.49053 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.64
• LOG S: -2.47
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4