1-(3,5,7-trimethyl-1H-indole-2-carbonyl)piperidine-3-carboxylic acid

• ChemBase ID: 344679
• Molecular Formular: C18H22N2O3
• Molecular Mass: 314.37888
• Monoisotopic Mass: 314.16304257
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N1CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)C(=O)c1[nH]c2c(c1C)cc(cc2C)C
• InChI: InChI=1S/C18H22N2O3/c1-10-7-11(2)15-14(8-10)12(3)16(19-15)17(21)20-6-4-5-13(9-20)18(22)23/h7-8,13,19H,4-6,9H2,1-3H3,(H,22,23)
• InChIKey: IEVCSWORSHRBGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5,7-trimethyl-1H-indole-2-carbonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(3,5,7-trimethyl-1H-indole-2-carbonyl)piperidine-3-carboxylic acid
• Synonyms: 1-[(3,5,7-trimethyl-1H-indol-2-yl)carbonyl]-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.300769
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.835458
• LogD (pH = 7.4): 0.0968485
• Log P: 3.0592837
• Molar Refractivity: 89.2453 cm^3
• Polarizability: 34.490067 Å^3
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.41
• LOG S: -2.7
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 2