1-(4-carbamoyl-1,3-thiazol-2-yl)-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 714506
• Molecular Formular: C13H15N5O3S
• Molecular Mass: 321.3549
• Monoisotopic Mass: 321.08956037
• SMILES: n1c(N2CCC(n3cncc3)(C(=O)O)CC2)scc1C(=O)N
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1scc(n1)C(=O)N)n1cncc1
• InChI: InChI=1S/C13H15N5O3S/c14-10(19)9-7-22-12(16-9)17-4-1-13(2-5-17,11(20)21)18-6-3-15-8-18/h3,6-8H,1-2,4-5H2,(H2,14,19)(H,20,21)
• InChIKey: ZFDOSJZIVYTGQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-carbamoyl-1,3-thiazol-2-yl)-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(4-carbamoyl-1,3-thiazol-2-yl)-4-(imidazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-[4-(aminocarbonyl)-1,3-thiazol-2-yl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5676804
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.5558638
• LogD (pH = 7.4): -1.271963
• Log P: -0.5326079
• Molar Refractivity: 79.3716 cm^3
• Polarizability: 29.526905 Å^3
• Polar Surface Area: 114.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.4
• LOG S: -1.66
• Polar Surface Area: 114.34 Å^2
• Rotatable Bonds: 4