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

• ChemBase ID: 684884
• Molecular Formular: C16H19N3O3S
• Molecular Mass: 333.40536
• Monoisotopic Mass: 333.11471248
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(C(=O)Cc2cscc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1ccnc1C)Cc1cscc1
• InChI: InChI=1S/C16H19N3O3S/c1-12-17-5-8-19(12)16(15(21)22)3-6-18(7-4-16)14(20)10-13-2-9-23-11-13/h2,5,8-9,11H,3-4,6-7,10H2,1H3,(H,21,22)
• InChIKey: GWKSTJYOAIUSKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2047834
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5121632
• LogD (pH = 7.4): -0.86514354
• Log P: -0.5353927
• Molar Refractivity: 86.0246 cm^3
• Polarizability: 32.95152 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: 0.97
• LOG S: -2.46
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4