methyl 1-(2-{[(3-chlorophenyl)methyl]carbamoyl}ethyl)piperidine-4-carboxylate

• ChemBase ID: 712283
• Molecular Formular: C17H23ClN2O3
• Molecular Mass: 338.82912
• Monoisotopic Mass: 338.13972029
• SMILES: C(=O)(C1CCN(CCC(=O)NCc2cc(Cl)ccc2)CC1)OC
• Canonical SMILES: COC(=O)C1CCN(CC1)CCC(=O)NCc1cccc(c1)Cl
• InChI: InChI=1S/C17H23ClN2O3/c1-23-17(22)14-5-8-20(9-6-14)10-7-16(21)19-12-13-3-2-4-15(18)11-13/h2-4,11,14H,5-10,12H2,1H3,(H,19,21)
• InChIKey: ZBBHAIPABWWMFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(2-{[(3-chlorophenyl)methyl]carbamoyl}ethyl)piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-(2-{[(3-chlorophenyl)methyl]carbamoyl}ethyl)piperidine-4-carboxylate
• Synonyms: methyl 1-{3-[(3-chlorobenzyl)amino]-3-oxopropyl}piperidine-4-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.725575
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9913916
• LogD (pH = 7.4): 0.76276374
• Log P: 1.8694215
• Molar Refractivity: 90.0594 cm^3
• Polarizability: 35.24009 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.1
• LOG S: -3.47
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7