N-[2-(1H-indol-1-yl)ethyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide

• ChemBase ID: 447802
• Molecular Formular: C25H29N3O2
• Molecular Mass: 403.51666
• Monoisotopic Mass: 403.22597718
• SMILES: N1(C(=O)CCC(C(=O)NCCn2ccc3c2cccc3)C1)CCCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCc1ccccc1)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C25H29N3O2/c29-24-13-12-22(19-28(24)16-6-9-20-7-2-1-3-8-20)25(30)26-15-18-27-17-14-21-10-4-5-11-23(21)27/h1-5,7-8,10-11,14,17,22H,6,9,12-13,15-16,18-19H2,(H,26,30)
• InChIKey: XKGYKVKKWOIEPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-1-yl)ethyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[2-(indol-1-yl)ethyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• Synonyms: N-[2-(1H-indol-1-yl)ethyl]-6-oxo-1-(3-phenylpropyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.821159
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4658825
• LogD (pH = 7.4): 3.4658828
• Log P: 3.4658828
• Molar Refractivity: 118.6012 cm^3
• Polarizability: 47.099216 Å^3
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.04
• LOG S: -5.46
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 8