N-[3-(1H-indol-1-yl)propyl]-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxamide

• ChemBase ID: 629610
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: N1(C(=O)CCC(C(=O)NCCCn2ccc3c2cccc3)C1)CCOC
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)NCCCn1ccc2c1cccc2
• InChI: InChI=1S/C20H27N3O3/c1-26-14-13-23-15-17(7-8-19(23)24)20(25)21-10-4-11-22-12-9-16-5-2-3-6-18(16)22/h2-3,5-6,9,12,17H,4,7-8,10-11,13-15H2,1H3,(H,21,25)
• InChIKey: DAQLELSGWHVHOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-indol-1-yl)propyl]-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: N-[3-(indol-1-yl)propyl]-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxamide
• Synonyms: N-[3-(1H-indol-1-yl)propyl]-1-(2-methoxyethyl)-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.906437
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0211638
• LogD (pH = 7.4): 1.0211641
• Log P: 1.0211641
• Molar Refractivity: 100.5415 cm^3
• Polarizability: 40.00631 Å^3
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.24
• LOG S: -3.36
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 7