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

• ChemBase ID: 334680
• Molecular Formular: C26H25N3O2S
• Molecular Mass: 443.5606
• Monoisotopic Mass: 443.16674806
• SMILES: C(=O)(c1c(ccs1)C)N1CC(C(=O)Nc2cc(c3[nH]c4c(c3)cccc4)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1sccc1C)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C26H25N3O2S/c1-17-11-13-32-24(17)26(31)29-12-5-8-20(16-29)25(30)27-21-9-4-7-18(14-21)23-15-19-6-2-3-10-22(19)28-23/h2-4,6-7,9-11,13-15,20,28H,5,8,12,16H2,1H3,(H,27,30)
• InChIKey: QTDAJFSMWHQWGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-indol-2-yl)phenyl]-1-(3-methylthiophene-2-carbonyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[3-(1H-indol-2-yl)phenyl]-1-(3-methylthiophene-2-carbonyl)piperidine-3-carboxamide
• Synonyms: N-[3-(1H-indol-2-yl)phenyl]-1-[(3-methyl-2-thienyl)carbonyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.760919
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.0268493
• LogD (pH = 7.4): 5.0268493
• Log P: 5.0268493
• Molar Refractivity: 129.4663 cm^3
• Polarizability: 50.862328 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 5.0
• LOG S: -7.75
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 4