ethyl 1-[(2-ethoxy-2-oxoethyl)carbamoyl]-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase ID: 663095
• Molecular Formular: C22H32N2O5
• Molecular Mass: 404.49988
• Monoisotopic Mass: 404.23112213
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC1)CCCc1ccccc1)NCC(=O)OCC
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)NCC(=O)OCC
• InChI: InChI=1S/C22H32N2O5/c1-3-28-19(25)17-23-21(27)24-15-13-22(14-16-24,20(26)29-4-2)12-8-11-18-9-6-5-7-10-18/h5-7,9-10H,3-4,8,11-17H2,1-2H3,(H,23,27)
• InChIKey: NPXJLOICGZJAPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[(2-ethoxy-2-oxoethyl)carbamoyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-[(2-ethoxy-2-oxoethyl)carbamoyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• Synonyms: ethyl 1-{[(2-ethoxy-2-oxoethyl)amino]carbonyl}-4-(3-phenylpropyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.813293
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8872166
• LogD (pH = 7.4): 2.8872166
• Log P: 2.8872166
• Molar Refractivity: 109.7336 cm^3
• Polarizability: 42.888412 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 11

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.93
• LOG S: -6.56
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 7