ethyl 4-[(4-chlorophenyl)methyl]-1-[2-(morpholin-4-yl)propanoyl]piperidine-4-carboxylate

• ChemBase ID: 370390
• Molecular Formular: C22H31ClN2O4
• Molecular Mass: 422.94554
• Monoisotopic Mass: 422.19723516
• SMILES: C(=O)(N1CCC(C(=O)OCC)(Cc2ccc(Cl)cc2)CC1)C(N1CCOCC1)C
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)C(N1CCOCC1)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C22H31ClN2O4/c1-3-29-21(27)22(16-18-4-6-19(23)7-5-18)8-10-25(11-9-22)20(26)17(2)24-12-14-28-15-13-24/h4-7,17H,3,8-16H2,1-2H3
• InChIKey: HZYGJVYKSCEADY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(4-chlorophenyl)methyl]-1-[2-(morpholin-4-yl)propanoyl]piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 4-[(4-chlorophenyl)methyl]-1-[2-(morpholin-4-yl)propanoyl]piperidine-4-carboxylate
• Synonyms: ethyl 4-(4-chlorobenzyl)-1-[2-(4-morpholinyl)propanoyl]-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3231637
• LogD (pH = 7.4): 2.954503
• Log P: 2.9730704
• Molar Refractivity: 113.1581 cm^3
• Polarizability: 44.415966 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.28
• LOG S: -1.1
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5