ethyl 4-(5,6,7,8-tetrahydroquinoline-3-amido)piperidine-1-carboxylate

• ChemBase ID: 777835
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: c1(C(=O)NC2CCN(C(=O)OCC)CC2)cc2c(nc1)CCCC2
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1cnc2c(c1)CCCC2
• InChI: InChI=1S/C18H25N3O3/c1-2-24-18(23)21-9-7-15(8-10-21)20-17(22)14-11-13-5-3-4-6-16(13)19-12-14/h11-12,15H,2-10H2,1H3,(H,20,22)
• InChIKey: PBISJPUXXHBPOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(5,6,7,8-tetrahydroquinoline-3-amido)piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-(5,6,7,8-tetrahydroquinoline-3-amido)piperidine-1-carboxylate
• Synonyms: ethyl 4-[(5,6,7,8-tetrahydroquinolin-3-ylcarbonyl)amino]piperidine-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.283809
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3420622
• LogD (pH = 7.4): 1.3852774
• Log P: 1.3858595
• Molar Refractivity: 91.0291 cm^3
• Polarizability: 34.68004 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.32
• LOG S: -3.6
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4