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

• ChemBase ID: 515362
• Molecular Formular: C24H29N3O
• Molecular Mass: 375.50656
• Monoisotopic Mass: 375.23106256
• SMILES: c1([nH]c2c(c1)cccc2)c1ccc(NC(=O)C2CCN(CC2)CC(C)C)cc1
• Canonical SMILES: CC(CN1CCC(CC1)C(=O)Nc1ccc(cc1)c1cc2c([nH]1)cccc2)C
• InChI: InChI=1S/C24H29N3O/c1-17(2)16-27-13-11-19(12-14-27)24(28)25-21-9-7-18(8-10-21)23-15-20-5-3-4-6-22(20)26-23/h3-10,15,17,19,26H,11-14,16H2,1-2H3,(H,25,28)
• InChIKey: JPBLBQSFZYHTOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.919143
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1740927
• LogD (pH = 7.4): 2.262588
• Log P: 4.6078734
• Molar Refractivity: 116.4917 cm^3
• Polarizability: 47.02801 Å^3
• Polar Surface Area: 48.13 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: 4.76
• LOG S: -5.93
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 4