1-(dimethyl-1,3-thiazole-5-carbonyl)-3-ethylpiperidine-3-carboxylic acid

• ChemBase ID: 503127
• Molecular Formular: C14H20N2O3S
• Molecular Mass: 296.3852
• Monoisotopic Mass: 296.11946351
• SMILES: c1(C(=O)N2CC(C(=O)O)(CCC2)CC)c(nc(s1)C)C
• Canonical SMILES: CCC1(CCCN(C1)C(=O)c1sc(nc1C)C)C(=O)O
• InChI: InChI=1S/C14H20N2O3S/c1-4-14(13(18)19)6-5-7-16(8-14)12(17)11-9(2)15-10(3)20-11/h4-8H2,1-3H3,(H,18,19)
• InChIKey: CCVDZYUBZRTXHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(dimethyl-1,3-thiazole-5-carbonyl)-3-ethylpiperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(dimethyl-1,3-thiazole-5-carbonyl)-3-ethylpiperidine-3-carboxylic acid
• Synonyms: 1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-3-ethylpiperidine-3-carboxylic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 0.89
• LOG S: -2.12
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4

JChem

• LogD (pH = 5.5): 0.4439452
• LogD (pH = 7.4): -1.3167588
• Log P: 1.5465064
• Molar Refractivity: 76.2844 cm^3
• Polarizability: 29.085285 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 4.43522
• H Acceptors: 4
• H Donor: 1