1-(1-methyl-1H-indole-2-carbonyl)-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase ID: 543291
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1CC(C(=O)O)(CC=C(C)C)CCC1
• Canonical SMILES: CC(=CCC1(CCCN(C1)C(=O)c1cc2c(n1C)cccc2)C(=O)O)C
• InChI: InChI=1S/C21H26N2O3/c1-15(2)9-11-21(20(25)26)10-6-12-23(14-21)19(24)18-13-16-7-4-5-8-17(16)22(18)3/h4-5,7-9,13H,6,10-12,14H2,1-3H3,(H,25,26)
• InChIKey: XNUPHBKKAIYFBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methyl-1H-indole-2-carbonyl)-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(3-methylbut-2-en-1-yl)-1-(1-methylindole-2-carbonyl)piperidine-3-carboxylic acid
• Synonyms: 3-(3-methylbut-2-en-1-yl)-1-[(1-methyl-1H-indol-2-yl)carbonyl]piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.4847937
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.459943
• LogD (pH = 7.4): 0.69261783
• Log P: 3.5138555
• Molar Refractivity: 102.721 cm^3
• Polarizability: 39.9285 Å^3
• Polar Surface Area: 62.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.77
• LOG S: -4.15
• Polar Surface Area: 62.54 Å^2
• Rotatable Bonds: 4