N-[3-(1H-indol-2-yl)phenyl]-1-(1,2,5-thiadiazole-3-carbonyl)piperidine-3-carboxamide

• ChemBase ID: 669566
• Molecular Formular: C23H21N5O2S
• Molecular Mass: 431.51014
• Monoisotopic Mass: 431.14159594
• SMILES: c1([nH]c2c(c1)cccc2)c1cc(NC(=O)C2CN(C(=O)c3nsnc3)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1nsnc1)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C23H21N5O2S/c29-22(17-7-4-10-28(14-17)23(30)21-13-24-31-27-21)25-18-8-3-6-15(11-18)20-12-16-5-1-2-9-19(16)26-20/h1-3,5-6,8-9,11-13,17,26H,4,7,10,14H2,(H,25,29)
• InChIKey: JCWCDBLHDYETEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-indol-2-yl)phenyl]-1-(1,2,5-thiadiazole-3-carbonyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[3-(1H-indol-2-yl)phenyl]-1-(1,2,5-thiadiazole-3-carbonyl)piperidine-3-carboxamide
• Synonyms: N-[3-(1H-indol-2-yl)phenyl]-1-(1,2,5-thiadiazol-3-ylcarbonyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.760919
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3688486
• LogD (pH = 7.4): 3.3688486
• Log P: 3.3688488
• Molar Refractivity: 121.9394 cm^3
• Polarizability: 47.36366 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.85
• LOG S: -6.47
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 4