ethyl 4-[({[(2-fluorophenyl)methyl]carbamoyl}methyl)amino]piperidine-1-carboxylate

• ChemBase ID: 673443
• Molecular Formular: C17H24FN3O3
• Molecular Mass: 337.3891632
• Monoisotopic Mass: 337.18016986
• SMILES: N1(C(=O)OCC)CCC(NCC(=O)NCc2c(F)cccc2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCC(=O)NCc1ccccc1F
• InChI: InChI=1S/C17H24FN3O3/c1-2-24-17(23)21-9-7-14(8-10-21)19-12-16(22)20-11-13-5-3-4-6-15(13)18/h3-6,14,19H,2,7-12H2,1H3,(H,20,22)
• InChIKey: FWUGKIVNELLXNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[({[(2-fluorophenyl)methyl]carbamoyl}methyl)amino]piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[({[(2-fluorophenyl)methyl]carbamoyl}methyl)amino]piperidine-1-carboxylate
• Synonyms: ethyl 4-({2-[(2-fluorobenzyl)amino]-2-oxoethyl}amino)piperidine-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.46192
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2242594
• LogD (pH = 7.4): -0.7307037
• Log P: 0.7988129
• Molar Refractivity: 88.4204 cm^3
• Polarizability: 34.200497 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.6
• LOG S: -3.02
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7