4-[(1-ethyl-1H-indol-6-yl)methyl]-1-methylpiperazine-2-carboxylic acid

• ChemBase ID: 840174
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: C1(N(CCN(C1)Cc1cc2n(ccc2cc1)CC)C)C(=O)O
• Canonical SMILES: CCn1ccc2c1cc(cc2)CN1CCN(C(C1)C(=O)O)C
• InChI: InChI=1S/C17H23N3O2/c1-3-20-7-6-14-5-4-13(10-15(14)20)11-19-9-8-18(2)16(12-19)17(21)22/h4-7,10,16H,3,8-9,11-12H2,1-2H3,(H,21,22)
• InChIKey: QDOGIERTQJHKSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1-ethyl-1H-indol-6-yl)methyl]-1-methylpiperazine-2-carboxylic acid
• IUPAC Traditional name: 4-[(1-ethylindol-6-yl)methyl]-1-methylpiperazine-2-carboxylic acid
• Synonyms: 4-[(1-ethyl-1H-indol-6-yl)methyl]-1-methylpiperazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.72491187
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5984283
• LogD (pH = 7.4): -0.60701776
• Log P: -0.5958374
• Molar Refractivity: 87.2125 cm^3
• Polarizability: 34.86461 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.54
• LOG S: -4.78
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 4