1-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid

• ChemBase ID: 667245
• Molecular Formular: C15H23N3O4S
• Molecular Mass: 341.42582
• Monoisotopic Mass: 341.14092723
• SMILES: c1(C(=O)N2CC(C(=O)O)(CCC2)CCOC)c(nc(s1)N)CC
• Canonical SMILES: COCCC1(CCCN(C1)C(=O)c1sc(nc1CC)N)C(=O)O
• InChI: InChI=1S/C15H23N3O4S/c1-3-10-11(23-14(16)17-10)12(19)18-7-4-5-15(9-18,13(20)21)6-8-22-2/h3-9H2,1-2H3,(H2,16,17)(H,20,21)
• InChIKey: LGJHPBNKLHFNKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• Synonyms: 1-[(2-amino-4-ethyl-1,3-thiazol-5-yl)carbonyl]-3-(2-methoxyethyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.522543
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.10641501
• LogD (pH = 7.4): -1.6530807
• Log P: 0.9721769
• Molar Refractivity: 87.3242 cm^3
• Polarizability: 32.88839 Å^3
• Polar Surface Area: 105.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.2
• LOG S: -2.83
• Polar Surface Area: 105.75 Å^2
• Rotatable Bonds: 6