4-(1H-imidazol-1-yl)-1-[2-(propan-2-yl)-1,3-thiazole-4-carbonyl]piperidine-4-carboxylic acid

• ChemBase ID: 791657
• Molecular Formular: C16H20N4O3S
• Molecular Mass: 348.42
• Monoisotopic Mass: 348.12561152
• SMILES: c1(nc(sc1)C(C)C)C(=O)N1CCC(n2cncc2)(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1csc(n1)C(C)C)n1cncc1
• InChI: InChI=1S/C16H20N4O3S/c1-11(2)13-18-12(9-24-13)14(21)19-6-3-16(4-7-19,15(22)23)20-8-5-17-10-20/h5,8-11H,3-4,6-7H2,1-2H3,(H,22,23)
• InChIKey: CLBGOTRLNKMSGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-yl)-1-[2-(propan-2-yl)-1,3-thiazole-4-carbonyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(imidazol-1-yl)-1-(2-isopropyl-1,3-thiazole-4-carbonyl)piperidine-4-carboxylic acid
• Synonyms: 4-(1H-imidazol-1-yl)-1-[(2-isopropyl-1,3-thiazol-4-yl)carbonyl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5188277
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.46517882
• LogD (pH = 7.4): -0.2505695
• Log P: 0.48772705
• Molar Refractivity: 88.9052 cm^3
• Polarizability: 33.75531 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.03
• LOG S: -3.02
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 4