ethyl 4-{[(4-ethyl-1,3-thiazol-2-yl)methyl]amino}piperidine-1-carboxylate

• ChemBase ID: 822453
• Molecular Formular: C14H23N3O2S
• Molecular Mass: 297.41632
• Monoisotopic Mass: 297.15109799
• SMILES: n1c(scc1CC)CNC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCc1scc(n1)CC
• InChI: InChI=1S/C14H23N3O2S/c1-3-11-10-20-13(16-11)9-15-12-5-7-17(8-6-12)14(18)19-4-2/h10,12,15H,3-9H2,1-2H3
• InChIKey: SQWIYNIYEHGGGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{[(4-ethyl-1,3-thiazol-2-yl)methyl]amino}piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-{[(4-ethyl-1,3-thiazol-2-yl)methyl]amino}piperidine-1-carboxylate
• Synonyms: ethyl 4-{[(4-ethyl-1,3-thiazol-2-yl)methyl]amino}piperidine-1-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2187468
• LogD (pH = 7.4): 0.51408935
• Log P: 1.3252594
• Molar Refractivity: 79.1543 cm^3
• Polarizability: 31.004429 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.72
• LOG S: -1.83
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6