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

• ChemBase ID: 493426
• Molecular Formular: C23H26N4O2
• Molecular Mass: 390.47814
• Monoisotopic Mass: 390.20557609
• SMILES: c1([nH]c2c(c1)cccc2)c1cc(NC(=O)C2CCN(CCC(=O)N)CC2)ccc1
• Canonical SMILES: NC(=O)CCN1CCC(CC1)C(=O)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C23H26N4O2/c24-22(28)10-13-27-11-8-16(9-12-27)23(29)25-19-6-3-5-17(14-19)21-15-18-4-1-2-7-20(18)26-21/h1-7,14-16,26H,8-13H2,(H2,24,28)(H,25,29)
• InChIKey: HFSPFIMHVFHYKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-carbamoylethyl)-N-[3-(1H-indol-2-yl)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-(2-carbamoylethyl)-N-[3-(1H-indol-2-yl)phenyl]piperidine-4-carboxamide
• Synonyms: 1-(3-amino-3-oxopropyl)-N-[3-(1H-indol-2-yl)phenyl]piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.809417
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.9918206
• LogD (pH = 7.4): 0.5331189
• Log P: 2.2716238
• Molar Refractivity: 115.3537 cm^3
• Polarizability: 46.301025 Å^3
• Polar Surface Area: 91.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.89
• LOG S: -3.66
• Polar Surface Area: 91.22 Å^2
• Rotatable Bonds: 6