4-{1-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}morpholine

• ChemBase ID: 436915
• Molecular Formular: C21H31N3O4
• Molecular Mass: 389.48854
• Monoisotopic Mass: 389.23145649
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)N4CCOCC4)CCC3)CC2)c(occ1)C
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C1CCN(CC1)C(=O)c1ccoc1C
• InChI: InChI=1S/C21H31N3O4/c1-16-19(6-12-28-16)21(26)22-8-4-18(5-9-22)24-7-2-3-17(15-24)20(25)23-10-13-27-14-11-23/h6,12,17-18H,2-5,7-11,13-15H2,1H3
• InChIKey: SIJRBWHVCLEXBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• IUPAC Traditional name: 4-{1-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• Synonyms: 1'-(2-methyl-3-furoyl)-3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.0782878
• LogD (pH = 7.4): -1.7422584
• Log P: 0.2887784
• Molar Refractivity: 106.962 cm^3
• Polarizability: 40.701813 Å^3
• Polar Surface Area: 66.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.29
• LOG S: -3.14
• Polar Surface Area: 66.23 Å^2
• Rotatable Bonds: 3