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

• ChemBase ID: 866156
• Molecular Formular: C20H29N3O
• Molecular Mass: 327.46376
• Monoisotopic Mass: 327.23106256
• SMILES: n1(ccc2c1cccc2)CC(NC(=O)C1CCN(CC1)C(C)C)C
• Canonical SMILES: CC(Cn1ccc2c1cccc2)NC(=O)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C20H29N3O/c1-15(2)22-11-9-18(10-12-22)20(24)21-16(3)14-23-13-8-17-6-4-5-7-19(17)23/h4-8,13,15-16,18H,9-12,14H2,1-3H3,(H,21,24)
• InChIKey: IKRMPENDLXTFII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-indol-1-yl)propan-2-yl]-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[1-(indol-1-yl)propan-2-yl]-1-isopropylpiperidine-4-carboxamide
• Synonyms: N-[2-(1H-indol-1-yl)-1-methylethyl]-1-isopropylpiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.08158
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.38023272
• LogD (pH = 7.4): 0.93621916
• Log P: 2.9941306
• Molar Refractivity: 98.7473 cm^3
• Polarizability: 39.686188 Å^3
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.73
• LOG S: -3.92
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 5