ethyl 1-(2-propyl-1,3-thiazole-4-carbonyl)piperidine-2-carboxylate

• ChemBase ID: 853968
• Molecular Formular: C15H22N2O3S
• Molecular Mass: 310.41178
• Monoisotopic Mass: 310.13511357
• SMILES: c1(C(=O)N2C(C(=O)OCC)CCCC2)nc(sc1)CCC
• Canonical SMILES: CCOC(=O)C1CCCCN1C(=O)c1csc(n1)CCC
• InChI: InChI=1S/C15H22N2O3S/c1-3-7-13-16-11(10-21-13)14(18)17-9-6-5-8-12(17)15(19)20-4-2/h10,12H,3-9H2,1-2H3
• InChIKey: COMHJSVPQBIDAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(2-propyl-1,3-thiazole-4-carbonyl)piperidine-2-carboxylate
• IUPAC Traditional name: ethyl 1-(2-propyl-1,3-thiazole-4-carbonyl)piperidine-2-carboxylate
• Synonyms: ethyl 1-[(2-propyl-1,3-thiazol-4-yl)carbonyl]piperidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6270561
• LogD (pH = 7.4): 2.6270583
• Log P: 2.6270583
• Molar Refractivity: 80.9244 cm^3
• Polarizability: 31.230284 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.84
• LOG S: -3.89
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 6