1-(1H-indole-6-carbonyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid

• ChemBase ID: 506354
• Molecular Formular: C19H24N2O4
• Molecular Mass: 344.40486
• Monoisotopic Mass: 344.17360726
• SMILES: N1(C(=O)c2cc3[nH]ccc3cc2)CC(C(=O)O)(CCC1)CCCOC
• Canonical SMILES: COCCCC1(CCCN(C1)C(=O)c1ccc2c(c1)[nH]cc2)C(=O)O
• InChI: InChI=1S/C19H24N2O4/c1-25-11-3-8-19(18(23)24)7-2-10-21(13-19)17(22)15-5-4-14-6-9-20-16(14)12-15/h4-6,9,12,20H,2-3,7-8,10-11,13H2,1H3,(H,23,24)
• InChIKey: ZICLBKOBLKVXKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-indole-6-carbonyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(1H-indole-6-carbonyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
• Synonyms: 1-(1H-indol-6-ylcarbonyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.303433
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0292847
• LogD (pH = 7.4): -0.70987535
• Log P: 2.2506177
• Molar Refractivity: 94.6271 cm^3
• Polarizability: 37.256157 Å^3
• Polar Surface Area: 82.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.8
• LOG S: -2.4
• Polar Surface Area: 82.63 Å^2
• Rotatable Bonds: 6