N-(2-oxo-2,3-dihydro-1H-indol-5-yl)-4-(thiomorpholin-4-yl)piperidine-1-carboxamide

• ChemBase ID: 354663
• Molecular Formular: C18H24N4O2S
• Molecular Mass: 360.47376
• Monoisotopic Mass: 360.16199703
• SMILES: C(=O)(N1CCC(N2CCSCC2)CC1)Nc1cc2c(NC(=O)C2)cc1
• Canonical SMILES: O=C1Nc2c(C1)cc(cc2)NC(=O)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C18H24N4O2S/c23-17-12-13-11-14(1-2-16(13)20-17)19-18(24)22-5-3-15(4-6-22)21-7-9-25-10-8-21/h1-2,11,15H,3-10,12H2,(H,19,24)(H,20,23)
• InChIKey: DBJKVXCITGAZGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-oxo-2,3-dihydro-1H-indol-5-yl)-4-(thiomorpholin-4-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(2-oxo-1,3-dihydroindol-5-yl)-4-(thiomorpholin-4-yl)piperidine-1-carboxamide
• Synonyms: N-(2-oxo-2,3-dihydro-1H-indol-5-yl)-4-thiomorpholin-4-ylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.976255
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1246285
• LogD (pH = 7.4): -0.38821703
• Log P: 0.811532
• Molar Refractivity: 103.7292 cm^3
• Polarizability: 38.36298 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.37
• LOG S: -2.14
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 2