N-[(4-methylphenyl)methyl]-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide

• ChemBase ID: 556130
• Molecular Formular: C21H31N3O3
• Molecular Mass: 373.48914
• Monoisotopic Mass: 373.23654187
• SMILES: N1(C(=O)CCC(C(=O)NCc2ccc(cc2)C)C1)CCCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCOCC1)NCc1ccc(cc1)C
• InChI: InChI=1S/C21H31N3O3/c1-17-3-5-18(6-4-17)15-22-21(26)19-7-8-20(25)24(16-19)10-2-9-23-11-13-27-14-12-23/h3-6,19H,2,7-16H2,1H3,(H,22,26)
• InChIKey: RNCZOMGLXSVSFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methylphenyl)methyl]-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: N-[(4-methylphenyl)methyl]-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• Synonyms: N-(4-methylbenzyl)-1-[3-(4-morpholinyl)propyl]-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.628916
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.43211225
• LogD (pH = 7.4): 0.86257976
• Log P: 0.9820192
• Molar Refractivity: 106.1732 cm^3
• Polarizability: 41.052177 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.75
• LOG S: -1.74
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7