N-[3-(1H-indol-2-yl)phenyl]-1-(2-methylpropyl)piperidine-4-carboxamide

• ChemBase ID: 328158
• Molecular Formular: C24H29N3O
• Molecular Mass: 375.50656
• Monoisotopic Mass: 375.23106256
• SMILES: c1([nH]c2c(c1)cccc2)c1cc(NC(=O)C2CCN(CC2)CC(C)C)ccc1
• Canonical SMILES: CC(CN1CCC(CC1)C(=O)Nc1cccc(c1)c1cc2c([nH]1)cccc2)C
• InChI: InChI=1S/C24H29N3O/c1-17(2)16-27-12-10-18(11-13-27)24(28)25-21-8-5-7-19(14-21)23-15-20-6-3-4-9-22(20)26-23/h3-9,14-15,17-18,26H,10-13,16H2,1-2H3,(H,25,28)
• InChIKey: YIZQMFXDQZYOEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-indol-2-yl)phenyl]-1-(2-methylpropyl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[3-(1H-indol-2-yl)phenyl]-1-(2-methylpropyl)piperidine-4-carboxamide
• Synonyms: N-[3-(1H-indol-2-yl)phenyl]-1-isobutyl-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.810982
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1749626
• LogD (pH = 7.4): 2.268147
• Log P: 4.6078734
• Molar Refractivity: 116.4917 cm^3
• Polarizability: 47.029457 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: -5.85
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 4