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

• ChemBase ID: 402475
• Molecular Formular: C21H29ClN2O5
• Molecular Mass: 424.91836
• Monoisotopic Mass: 424.17649972
• SMILES: C1(CN(C(=O)NCCC(=O)OCC)CCC1)(C(=O)OCC)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)NCCC(=O)OCC)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H29ClN2O5/c1-3-28-18(25)9-11-23-20(27)24-12-6-10-21(15-24,19(26)29-4-2)14-16-7-5-8-17(22)13-16/h5,7-8,13H,3-4,6,9-12,14-15H2,1-2H3,(H,23,27)
• InChIKey: JXFNQHASOJTQPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.5886345
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.995044
• LogD (pH = 7.4): 2.995044
• Log P: 2.9950442
• Molar Refractivity: 109.8818 cm^3
• Polarizability: 43.031754 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.91
• LOG S: -6.31
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 6