4-(2-methyl-1H-imidazol-1-yl)-1-[3-(thiophen-3-yl)propanoyl]piperidine-4-carboxylic acid

• ChemBase ID: 516561
• Molecular Formular: C17H21N3O3S
• Molecular Mass: 347.43194
• Monoisotopic Mass: 347.13036255
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(C(=O)CCc2cscc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1ccnc1C)CCc1cscc1
• InChI: InChI=1S/C17H21N3O3S/c1-13-18-7-10-20(13)17(16(22)23)5-8-19(9-6-17)15(21)3-2-14-4-11-24-12-14/h4,7,10-12H,2-3,5-6,8-9H2,1H3,(H,22,23)
• InChIKey: ZSYRQMTUAJGZGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methyl-1H-imidazol-1-yl)-1-[3-(thiophen-3-yl)propanoyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(2-methylimidazol-1-yl)-1-[3-(thiophen-3-yl)propanoyl]piperidine-4-carboxylic acid
• Synonyms: 4-(2-methyl-1H-imidazol-1-yl)-1-[3-(3-thienyl)propanoyl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6032095
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.08377968
• LogD (pH = 7.4): -0.42690882
• Log P: -0.071590416
• Molar Refractivity: 90.6256 cm^3
• Polarizability: 34.78197 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.48
• LOG S: -3.0
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5