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

• ChemBase ID: 578794
• Molecular Formular: C25H29N3O2
• Molecular Mass: 403.51666
• Monoisotopic Mass: 403.22597718
• SMILES: c1([nH]c2c(c1)cccc2)c1cc(NC(=O)C2CN(C(=O)CC(C)C)CCC2)ccc1
• Canonical SMILES: CC(CC(=O)N1CCCC(C1)C(=O)Nc1cccc(c1)c1cc2c([nH]1)cccc2)C
• InChI: InChI=1S/C25H29N3O2/c1-17(2)13-24(29)28-12-6-9-20(16-28)25(30)26-21-10-5-8-18(14-21)23-15-19-7-3-4-11-22(19)27-23/h3-5,7-8,10-11,14-15,17,20,27H,6,9,12-13,16H2,1-2H3,(H,26,30)
• InChIKey: GEHNHWALMCKEHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.760926
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.1784954
• LogD (pH = 7.4): 4.178496
• Log P: 4.178496
• Molar Refractivity: 120.6412 cm^3
• Polarizability: 48.474743 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.54
• LOG S: -6.75
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 4