ethyl 3-[(3-chlorophenyl)methyl]-1-[(2-ethoxy-2-oxoethyl)carbamoyl]piperidine-3-carboxylate

• ChemBase ID: 768403
• Molecular Formular: C20H27ClN2O5
• Molecular Mass: 410.89178
• Monoisotopic Mass: 410.16084965
• SMILES: C1(CN(C(=O)NCC(=O)OCC)CCC1)(C(=O)OCC)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)NCC(=O)OCC)Cc1cccc(c1)Cl
• InChI: InChI=1S/C20H27ClN2O5/c1-3-27-17(24)13-22-19(26)23-10-6-9-20(14-23,18(25)28-4-2)12-15-7-5-8-16(21)11-15/h5,7-8,11H,3-4,6,9-10,12-14H2,1-2H3,(H,22,26)
• InChIKey: SOSTVSHOLDSXIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.178047
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7580314
• LogD (pH = 7.4): 2.7580314
• Log P: 2.7580314
• Molar Refractivity: 105.1824 cm^3
• Polarizability: 41.200874 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.71
• LOG S: -5.95
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 5