N-[4-(1H-indol-2-yl)phenyl]-1-(2-methylbutanoyl)piperidine-4-carboxamide

• ChemBase ID: 711562
• Molecular Formular: C25H29N3O2
• Molecular Mass: 403.51666
• Monoisotopic Mass: 403.22597718
• SMILES: c1([nH]c2c(c1)cccc2)c1ccc(NC(=O)C2CCN(C(=O)C(CC)C)CC2)cc1
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)C(=O)Nc1ccc(cc1)c1cc2c([nH]1)cccc2)C
• InChI: InChI=1S/C25H29N3O2/c1-3-17(2)25(30)28-14-12-19(13-15-28)24(29)26-21-10-8-18(9-11-21)23-16-20-6-4-5-7-22(20)27-23/h4-11,16-17,19,27H,3,12-15H2,1-2H3,(H,26,29)
• InChIKey: GZIOUCQLVCFYKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1H-indol-2-yl)phenyl]-1-(2-methylbutanoyl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[4-(1H-indol-2-yl)phenyl]-1-(2-methylbutanoyl)piperidine-4-carboxamide
• Synonyms: N-[4-(1H-indol-2-yl)phenyl]-1-(2-methylbutanoyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.919093
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.2785554
• LogD (pH = 7.4): 4.2785554
• Log P: 4.2785554
• Molar Refractivity: 120.8211 cm^3
• Polarizability: 48.47333 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: 3.27
• LOG S: -6.47
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 4