ethyl 4-({2-[(thiophen-2-ylmethyl)carbamoyl]ethyl}amino)piperidine-1-carboxylate

• ChemBase ID: 578643
• Molecular Formular: C16H25N3O3S
• Molecular Mass: 339.453
• Monoisotopic Mass: 339.16166268
• SMILES: N1(C(=O)OCC)CCC(CC1)NCCC(=O)NCc1sccc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCCC(=O)NCc1cccs1
• InChI: InChI=1S/C16H25N3O3S/c1-2-22-16(21)19-9-6-13(7-10-19)17-8-5-15(20)18-12-14-4-3-11-23-14/h3-4,11,13,17H,2,5-10,12H2,1H3,(H,18,20)
• InChIKey: PHMSAZBHIUHTBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-({2-[(thiophen-2-ylmethyl)carbamoyl]ethyl}amino)piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-({2-[(thiophen-2-ylmethyl)carbamoyl]ethyl}amino)piperidine-1-carboxylate
• Synonyms: ethyl 4-({3-oxo-3-[(2-thienylmethyl)amino]propyl}amino)piperidine-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.324069
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3961315
• LogD (pH = 7.4): -1.5011361
• Log P: 0.80600506
• Molar Refractivity: 89.7933 cm^3
• Polarizability: 35.027462 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.36
• LOG S: -2.84
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8