N-(4-methoxy-2-methylphenyl)-3-(morpholin-4-yl)piperidine-1-carboxamide

• ChemBase ID: 577093
• Molecular Formular: C18H27N3O3
• Molecular Mass: 333.42528
• Monoisotopic Mass: 333.20524174
• SMILES: C(=O)(N1CC(N2CCOCC2)CCC1)Nc1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)N1CCCC(C1)N1CCOCC1
• InChI: InChI=1S/C18H27N3O3/c1-14-12-16(23-2)5-6-17(14)19-18(22)21-7-3-4-15(13-21)20-8-10-24-11-9-20/h5-6,12,15H,3-4,7-11,13H2,1-2H3,(H,19,22)
• InChIKey: UPBXOWCEPUECAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methoxy-2-methylphenyl)-3-(morpholin-4-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(4-methoxy-2-methylphenyl)-3-(morpholin-4-yl)piperidine-1-carboxamide
• Synonyms: N-(4-methoxy-2-methylphenyl)-3-(4-morpholinyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.8435458
• Log P: 1.9462215
• Molar Refractivity: 95.2003 cm^3
• Polarizability: 36.12541 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.247152
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6028848

供应商提供(Chembridge)

• Log P: 1.39
• LOG S: -2.57
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 1