N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-6-oxo-1-(prop-2-en-1-yl)piperidine-3-carboxamide

• ChemBase ID: 503840
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)C1CN(C(=O)CC1)CC=C)C)CC
• Canonical SMILES: C=CCN1CC(CCC1=O)C(=O)NCc1ccc2c(c1)c(C)c([nH]2)CC
• InChI: InChI=1S/C21H27N3O2/c1-4-10-24-13-16(7-9-20(24)25)21(26)22-12-15-6-8-19-17(11-15)14(3)18(5-2)23-19/h4,6,8,11,16,23H,1,5,7,9-10,12-13H2,2-3H3,(H,22,26)
• InChIKey: LTNUKMSUPCASJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-6-oxo-1-(prop-2-en-1-yl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-6-oxo-1-(prop-2-en-1-yl)piperidine-3-carboxamide
• Synonyms: 1-allyl-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-6-oxopiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.830156
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6740108
• LogD (pH = 7.4): 2.674011
• Log P: 2.674011
• Molar Refractivity: 104.1371 cm^3
• Polarizability: 40.766296 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.6
• LOG S: -4.0
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 6