ethyl 2-(1-{1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-amido}cyclohexyl)acetate

• ChemBase ID: 519147
• Molecular Formular: C22H37N3O5
• Molecular Mass: 423.54628
• Monoisotopic Mass: 423.2733213
• SMILES: N1(C(=O)CCC(C(=O)NC2(CC(=O)OCC)CCCCC2)C1)CCN1CCOCC1
• Canonical SMILES: CCOC(=O)CC1(CCCCC1)NC(=O)C1CCC(=O)N(C1)CCN1CCOCC1
• InChI: InChI=1S/C22H37N3O5/c1-2-30-20(27)16-22(8-4-3-5-9-22)23-21(28)18-6-7-19(26)25(17-18)11-10-24-12-14-29-15-13-24/h18H,2-17H2,1H3,(H,23,28)
• InChIKey: BCXDZBVTVSDNAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(1-{1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-amido}cyclohexyl)acetate
• IUPAC Traditional name: ethyl 2-(1-{1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-amido}cyclohexyl)acetate
• Synonyms: ethyl {1-[({1-[2-(4-morpholinyl)ethyl]-6-oxo-3-piperidinyl}carbonyl)amino]cyclohexyl}acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.495017
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.25495332
• LogD (pH = 7.4): 0.59025437
• Log P: 0.62490225
• Molar Refractivity: 112.8595 cm^3
• Polarizability: 44.51216 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.19
• LOG S: -1.24
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 7