4-{[4-(3-benzoylpiperidine-1-carbonyl)furan-2-yl]methyl}morpholine

• ChemBase ID: 856950
• Molecular Formular: C22H26N2O4
• Molecular Mass: 382.45284
• Monoisotopic Mass: 382.18925732
• SMILES: c1(C(=O)N2CC(C(=O)c3ccccc3)CCC2)cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)N1CCCC(C1)C(=O)c1ccccc1
• InChI: InChI=1S/C22H26N2O4/c25-21(17-5-2-1-3-6-17)18-7-4-8-24(14-18)22(26)19-13-20(28-16-19)15-23-9-11-27-12-10-23/h1-3,5-6,13,16,18H,4,7-12,14-15H2
• InChIKey: XMORHRCGZCZHHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(3-benzoylpiperidine-1-carbonyl)furan-2-yl]methyl}morpholine
• IUPAC Traditional name: 4-{[4-(3-benzoylpiperidine-1-carbonyl)furan-2-yl]methyl}morpholine
• Synonyms: {1-[5-(4-morpholinylmethyl)-3-furoyl]-3-piperidinyl}(phenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.3901
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9487536
• LogD (pH = 7.4): 2.0363984
• Log P: 2.0376384
• Molar Refractivity: 106.9829 cm^3
• Polarizability: 40.70158 Å^3
• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.12
• LOG S: -2.94
• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 5