1-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 490863
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: C1(n2cncc2)(C(=O)O)CCN(C(=O)CC2c3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1cncc1)CC1CCc2c1cccc2
• InChI: InChI=1S/C20H23N3O3/c24-18(13-16-6-5-15-3-1-2-4-17(15)16)22-10-7-20(8-11-22,19(25)26)23-12-9-21-14-23/h1-4,9,12,14,16H,5-8,10-11,13H2,(H,25,26)
• InChIKey: UPOKAAAJEKZENK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-4-(imidazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(2,3-dihydro-1H-inden-1-ylacetyl)-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.634072
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8169326
• LogD (pH = 7.4): 0.10029145
• Log P: 0.8412673
• Molar Refractivity: 96.8667 cm^3
• Polarizability: 37.191654 Å^3
• Polar Surface Area: 75.43 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: 2.2
• LOG S: -3.66
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4